iterations/neb3_max1_image04_iter18_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.14 09:00:06
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 8 2.77 11 2.77 15 2.77 23 2.78 21 2.78
19 2.78
3 0.417 0.667 1.000- 1 2.77 2 2.77 14 2.77 7 2.77 4 2.77 12 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.78 32 2.78
26 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 21 2.78 30 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 29 2.78 30 2.78
31 2.78
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.78
16 0.167 0.417 1.000- 12 2.77 8 2.77 14 2.77 5 2.77 15 2.77 10 2.77 27 2.78 22 2.78
20 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 1 2.78 10 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77
29 2.77 1 2.78 5 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 3 2.78 1 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.77
16 2.78 5 2.78 35 2.78 10 2.78
21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.78 8 2.78 15 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.78 8 2.78 4 2.78
24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.78 14 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 26 2.77 25 2.77
33 2.77 16 2.78 14 2.78 12 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
12 2.78 10 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
33 2.78 15 2.78 14 2.78 13 2.78
32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 9 2.78 6 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.77 49 2.77 31 2.78 43 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 36 2.77 43 2.77 20 2.77 40 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78
58 2.79 24 2.79 57 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 34 2.77 35 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 57 2.79 50 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.76 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
49 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.77 43 2.78 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.80
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.19
66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64
67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.18 65 2.19 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63
69 0.390 0.440 0.337- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.532 0.466 0.404-
72 0.283 0.596 0.431-
73 0.399 0.472 0.411-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666682360 0.666701790 0.999829720
0.416696860 0.916686170 0.999829380
0.416699680 0.666698780 0.999833750
0.166694680 0.916693330 0.999813330
0.916672500 0.416677190 0.999822150
0.916654810 0.166658500 0.999804250
0.666690880 0.416690760 0.999812110
0.166680300 0.166675250 0.999822830
0.916664540 0.916751930 0.999813130
0.916665910 0.666740120 0.999825070
0.666693660 0.916698440 0.999811210
0.166684030 0.666727660 0.999831900
0.666753140 0.166665430 0.999807960
0.416731200 0.416684370 0.999830560
0.416737820 0.166669210 0.999825250
0.166696070 0.416695640 0.999807070
0.750039320 0.749956160 0.078060940
0.750038790 0.500051440 0.078055850
0.500041210 0.749997440 0.078097450
0.000196860 0.499900360 0.078152630
0.499993980 0.000004400 0.078056000
0.249910850 0.250155020 0.078135900
0.250069280 0.000017660 0.078048580
0.000157450 0.250123290 0.078103140
0.500017510 0.500068120 0.078051820
0.250071200 0.750006540 0.078054230
0.249940360 0.499928610 0.078126710
0.000122360 0.749818450 0.078083240
0.750111910 0.249930670 0.078053560
0.750054770 0.000052850 0.078056910
0.499859800 0.250078590 0.078077160
0.999988050 0.000056640 0.078049460
0.332614870 0.333103300 0.156091580
0.084216560 0.582031780 0.156298010
0.084473320 0.333491470 0.156569130
0.833644710 0.582911870 0.155678550
0.584112940 0.082956340 0.155459410
0.584033380 0.832808770 0.155602180
0.333959120 0.082409700 0.155592460
0.834058980 0.832905280 0.155431880
0.583912630 0.582540990 0.155721510
0.584544360 0.332167430 0.155253940
0.333817650 0.583245660 0.155479270
0.834201820 0.332569850 0.155449680
0.333691090 0.832787600 0.155652380
0.083499940 0.083055800 0.155431000
0.083300810 0.833200360 0.155358510
0.833886720 0.082765390 0.155822130
0.419984940 0.415177080 0.233461800
0.419710580 0.163021570 0.234501080
0.167923340 0.414658000 0.236881840
0.668211060 0.165068050 0.235202080
0.167731460 0.667443660 0.234451370
0.917588770 0.915600560 0.234967460
0.915848310 0.667053310 0.234729100
0.667957000 0.915239500 0.234868430
0.167971140 0.163143140 0.234585160
0.915594730 0.415645100 0.234726460
0.917581190 0.165326070 0.234950230
0.668028510 0.415353960 0.235030420
0.418072140 0.914688470 0.234909200
0.417964450 0.665616520 0.235332910
0.167713090 0.915291740 0.234847260
0.667240060 0.665606080 0.234997190
0.475036520 0.352121570 0.330893020
0.396057170 0.509998780 0.318139060
0.251553790 0.431106900 0.323260920
0.086067410 0.510568720 0.320861120
0.389851700 0.440425010 0.337399050
0.169364520 0.421721230 0.313837520
0.531625060 0.465950890 0.403819110
0.283036850 0.595828760 0.430737380
0.398769350 0.472452360 0.411117380
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66668236 0.66670179 0.99982972
0.41669686 0.91668617 0.99982938
0.41669968 0.66669878 0.99983375
0.16669468 0.91669333 0.99981333
0.91667250 0.41667719 0.99982215
0.91665481 0.16665850 0.99980425
0.66669088 0.41669076 0.99981211
0.16668030 0.16667525 0.99982283
0.91666454 0.91675193 0.99981313
0.91666591 0.66674012 0.99982507
0.66669366 0.91669844 0.99981121
0.16668403 0.66672766 0.99983190
0.66675314 0.16666543 0.99980796
0.41673120 0.41668437 0.99983056
0.41673782 0.16666921 0.99982525
0.16669607 0.41669564 0.99980707
0.75003932 0.74995616 0.07806094
0.75003879 0.50005144 0.07805585
0.50004121 0.74999744 0.07809745
0.00019686 0.49990036 0.07815263
0.49999398 0.00000440 0.07805600
0.24991085 0.25015502 0.07813590
0.25006928 0.00001766 0.07804858
0.00015745 0.25012329 0.07810314
0.50001751 0.50006812 0.07805182
0.25007120 0.75000654 0.07805423
0.24994036 0.49992861 0.07812671
0.00012236 0.74981845 0.07808324
0.75011191 0.24993067 0.07805356
0.75005477 0.00005285 0.07805691
0.49985980 0.25007859 0.07807716
0.99998805 0.00005664 0.07804946
0.33261487 0.33310330 0.15609158
0.08421656 0.58203178 0.15629801
0.08447332 0.33349147 0.15656913
0.83364471 0.58291187 0.15567855
0.58411294 0.08295634 0.15545941
0.58403338 0.83280877 0.15560218
0.33395912 0.08240970 0.15559246
0.83405898 0.83290528 0.15543188
0.58391263 0.58254099 0.15572151
0.58454436 0.33216743 0.15525394
0.33381765 0.58324566 0.15547927
0.83420182 0.33256985 0.15544968
0.33369109 0.83278760 0.15565238
0.08349994 0.08305580 0.15543100
0.08330081 0.83320036 0.15535851
0.83388672 0.08276539 0.15582213
0.41998494 0.41517708 0.23346180
0.41971058 0.16302157 0.23450108
0.16792334 0.41465800 0.23688184
0.66821106 0.16506805 0.23520208
0.16773146 0.66744366 0.23445137
0.91758877 0.91560056 0.23496746
0.91584831 0.66705331 0.23472910
0.66795700 0.91523950 0.23486843
0.16797114 0.16314314 0.23458516
0.91559473 0.41564510 0.23472646
0.91758119 0.16532607 0.23495023
0.66802851 0.41535396 0.23503042
0.41807214 0.91468847 0.23490920
0.41796445 0.66561652 0.23533291
0.16771309 0.91529174 0.23484726
0.66724006 0.66560608 0.23499719
0.47503652 0.35212157 0.33089302
0.39605717 0.50999878 0.31813906
0.25155379 0.43110690 0.32326092
0.08606741 0.51056872 0.32086112
0.38985170 0.44042501 0.33739905
0.16936452 0.42172123 0.31383752
0.53162506 0.46595089 0.40381911
0.28303685 0.59582876 0.43073738
0.39876935 0.47245236 0.41111738
position of ions in cartesian coordinates (Angst):
11.08726868 6.40136193 29.04746297
9.70148035 8.80159622 29.04745309
8.31571902 6.40133303 29.04758005
6.92977088 8.80166496 29.04698680
12.47288550 4.00074147 29.04724304
11.08672326 1.60017776 29.04672300
9.70143950 4.00087177 29.04695135
2.77192373 1.60033859 29.04726279
15.24493656 8.80222761 29.04698099
13.85902378 6.40172996 29.04732787
12.47323789 8.80171403 29.04692521
5.54398061 6.40161032 29.04752630
8.31612686 1.60024430 29.04683079
6.93012610 4.00081041 29.04748737
5.54425296 1.60028059 29.04733310
4.15807410 4.00091862 29.04680493
12.47295540 7.20073185 2.26785843
11.08761520 4.80126242 2.26771056
9.70148019 7.20112820 2.26891914
2.77335521 4.79981182 2.27052225
5.54340764 0.00004225 2.26771492
4.15745844 2.40187269 2.27003620
2.77259100 0.00016956 2.26749935
1.38829158 2.40156803 2.26908445
8.31574674 4.80142258 2.26759348
6.93013813 7.20121557 2.26766349
5.54239302 4.80008307 2.26976921
4.15793767 7.19940962 2.26850630
9.70189390 2.39971859 2.26764403
8.31607519 0.00050744 2.26774135
6.92819377 2.40113884 2.26832966
11.08708148 0.00054383 2.26752491
5.53420928 3.19830367 4.53483658
4.16016464 5.58839969 4.54083387
2.78524054 3.20203070 4.54871056
12.47387833 5.59684991 4.52283706
6.93586607 0.79650837 4.51647052
11.09175344 7.99624425 4.52061833
4.15940541 0.79125979 4.52033594
13.86429726 7.99717090 4.51567071
9.70306778 5.59328889 4.52408516
8.32213840 3.18931788 4.51050112
6.93419605 5.60005481 4.51704750
11.09229648 3.19318173 4.51618784
8.31611616 7.99604099 4.52207676
1.38617116 0.79746334 4.51564514
5.54235228 8.00000412 4.51353913
9.70402447 0.79467496 4.52700841
6.95784441 3.98633811 6.78262794
5.55699115 1.56525764 6.81282152
4.16038516 3.98135415 6.88198834
8.32343567 1.58490700 6.83318726
5.55956247 6.40848502 6.81137733
15.24880084 8.79117269 6.82637099
13.85169528 6.40473706 6.81944605
12.47915685 8.78770596 6.82349393
2.76665507 1.56642490 6.81526425
12.45521503 3.99083182 6.81936936
11.08960769 1.58738438 6.82587041
9.70885919 3.98803643 6.82820013
9.70565379 8.78241522 6.82467839
8.32374195 6.39094167 6.83698819
6.93329224 8.78820754 6.82287889
11.08737783 6.39084143 6.82723472
7.21865070 3.38090830 9.61323969
7.21819897 4.89677218 9.24270641
5.17877125 4.13928887 9.39150879
3.78453293 4.90224448 9.32178881
6.76372083 4.22875705 9.80225554
4.21551804 4.04917201 9.11773631
8.47704933 4.47384473 11.73191835
6.44094818 5.72087191 12.51395897
7.04013193 4.53626883 11.94395069
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4764 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4221530E+04 (-0.2538612E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14403.650137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003517 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866589
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -400402.26378355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29699650
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00097133
eigenvalues EBANDS = 2458.15756587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.53034524 eV
energy without entropy = 4221.52937391 energy(sigma->0) = 4221.53002146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4326245E+04 (-0.3929721E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14403.650137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003517 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866589
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -400402.26378355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29699650
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00265402
eigenvalues EBANDS = -1868.08362413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.71447012 eV
energy without entropy = -104.71181610 energy(sigma->0) = -104.71358545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3216258E+03 (-0.3011503E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14403.650137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003517 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866589
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -400402.26378355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29699650
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00961129
eigenvalues EBANDS = -2189.72172098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.34030165 eV
energy without entropy = -426.34991294 energy(sigma->0) = -426.34350542
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8516631E+01 (-0.8362005E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14403.650137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003517 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866589
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -400402.26378355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29699650
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01614351
eigenvalues EBANDS = -2198.24488440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.85693285 eV
energy without entropy = -434.87307636 energy(sigma->0) = -434.86231402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.2880058E+00 (-0.2873359E+00)
number of electron 674.0000014 magnetization 69.8848406
augmentation part 188.3718252 magnetization 53.5970460
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14403.650137
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003517 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10099E+02 rms(broyden)= 0.10099E+02
rms(prec ) = 0.10172E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866589
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -400402.26378355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.29699650
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01612018
eigenvalues EBANDS = -2198.53286685
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.14493862 eV
energy without entropy = -435.16105881 energy(sigma->0) = -435.15031202
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.4591116E+02 (-0.1070861E+02)
number of electron 674.0000015 magnetization 67.1551800
augmentation part 199.6039829 magnetization 51.2730768
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.908704 electrons x Angstroem
Tr[quadrupol] -14389.378739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024158 eV
added-field ion interaction 16.466153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73749E+01 rms(broyden)= 0.73743E+01
rms(prec ) = 0.79437E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8778
0.8778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.09417787
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399550.01832910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.54344812
PAW double counting = 52183.80439491 -50476.02873129
entropy T*S EENTRO = 0.00033111
eigenvalues EBANDS = -2936.46707667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.23377955 eV
energy without entropy = -389.23411066 energy(sigma->0) = -389.23388992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11501
total energy-change (2. order) :-0.4556873E+03 (-0.4880084E+02)
number of electron 674.0000013 magnetization 65.6244733
augmentation part 180.6274524 magnetization 44.8423623
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -6.978451 electrons x Angstroem
Tr[quadrupol] -14396.268959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.424710 eV
added-field ion interaction -397.127838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15335E+02 rms(broyden)= 0.15335E+02
rms(prec ) = 0.20753E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5925
1.0400 0.1451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 955.09963453
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -400435.87041575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.81716368
PAW double counting = 56018.28914580 -54342.35218349
entropy T*S EENTRO = 0.00149916
eigenvalues EBANDS = -2051.74397874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -844.92112932 eV
energy without entropy = -844.92262848 energy(sigma->0) = -844.92162904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9985
total energy-change (2. order) : 0.3471176E+03 (-0.1211219E+02)
number of electron 674.0000015 magnetization 62.7266462
augmentation part 195.5634135 magnetization 50.4149886
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 2.168175 electrons x Angstroem
Tr[quadrupol] -14406.195815
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.137530 eV
added-field ion interaction 103.978809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91752E+01 rms(broyden)= 0.91749E+01
rms(prec ) = 0.10313E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6272
1.3934 0.3348 0.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1457.49346128
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -400152.60046635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.32579606
PAW double counting = 57992.33552895 -56341.25011464
entropy T*S EENTRO = -0.01032604
eigenvalues EBANDS = -2464.93539417
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -497.80350940 eV
energy without entropy = -497.79318337 energy(sigma->0) = -497.80006739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10158
total energy-change (2. order) : 0.8331804E+02 (-0.6832338E+01)
number of electron 674.0000015 magnetization 60.0563242
augmentation part 200.3011273 magnetization 49.3208986
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.351886 electrons x Angstroem
Tr[quadrupol] -14382.879212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003623 eV
added-field ion interaction -11.625827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57030E+01 rms(broyden)= 0.57027E+01
rms(prec ) = 0.75800E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7135
1.7156 0.6464 0.3723 0.1198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.02273289
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399513.89749236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.33967227
PAW double counting = 60853.67859635 -59233.58273018
entropy T*S EENTRO = -0.02171864
eigenvalues EBANDS = -2878.86253183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48546601 eV
energy without entropy = -414.46374737 energy(sigma->0) = -414.47822646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10335
total energy-change (2. order) : 0.2217494E+02 (-0.4234220E+01)
number of electron 674.0000015 magnetization 58.3901277
augmentation part 199.8765075 magnetization 43.5198701
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.561286 electrons x Angstroem
Tr[quadrupol] -14412.564323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.191922 eV
added-field ion interaction -61.695610 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44595E+01 rms(broyden)= 0.44593E+01
rms(prec ) = 0.63348E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6872
1.8572 0.5520 0.5520 0.3512 0.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.76465039
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -400181.49697995
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.22745487
PAW double counting = 61474.69758014 -59848.21542104
entropy T*S EENTRO = -0.02660343
eigenvalues EBANDS = -2148.09921387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.31052740 eV
energy without entropy = -392.28392396 energy(sigma->0) = -392.30165959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10253
total energy-change (2. order) : 0.1192632E+02 (-0.2165167E+01)
number of electron 674.0000016 magnetization 56.8540465
augmentation part 199.5136060 magnetization 39.8019980
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.259984 electrons x Angstroem
Tr[quadrupol] -14423.912640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.046445 eV
added-field ion interaction -49.146854 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40150E+01 rms(broyden)= 0.40148E+01
rms(prec ) = 0.49075E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6571
2.1028 0.6188 0.4319 0.4319 0.1242 0.2328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.45888342
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -400420.52443382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.60179440
PAW double counting = 61991.07743071 -60366.25646222
entropy T*S EENTRO = -0.01120378
eigenvalues EBANDS = -1909.56822061
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.38420640 eV
energy without entropy = -380.37300262 energy(sigma->0) = -380.38047181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10010
total energy-change (2. order) : 0.7025957E+01 (-0.7237323E+00)
number of electron 674.0000015 magnetization 55.7701513
augmentation part 200.5421573 magnetization 39.3482725
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.337035 electrons x Angstroem
Tr[quadrupol] -14415.100299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003323 eV
added-field ion interaction -16.163149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25790E+01 rms(broyden)= 0.25782E+01
rms(prec ) = 0.32162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6399
2.0790 0.4897 0.4897 0.5184 0.5184 0.1239 0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.48570983
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -400211.54444429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97651356
PAW double counting = 62697.95996318 -61081.57392387
entropy T*S EENTRO = 0.00307058
eigenvalues EBANDS = -2133.50314411
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.35824963 eV
energy without entropy = -373.36132021 energy(sigma->0) = -373.35927316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10176
total energy-change (2. order) :-0.5918347E+00 (-0.3627192E+00)
number of electron 674.0000015 magnetization 55.0426738
augmentation part 200.8511523 magnetization 39.2570810
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.129662 electrons x Angstroem
Tr[quadrupol] -14408.544712
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000492 eV
added-field ion interaction 5.057599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21230E+01 rms(broyden)= 0.21230E+01
rms(prec ) = 0.26165E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6092
2.0772 0.5903 0.5903 0.4678 0.4678 0.1240 0.3145 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.70928994
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -400057.31364439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.39788414
PAW double counting = 62574.55594487 -60957.84615766
entropy T*S EENTRO = -0.00137224
eigenvalues EBANDS = -2308.29003445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.95008429 eV
energy without entropy = -373.94871205 energy(sigma->0) = -373.94962688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10157
total energy-change (2. order) : 0.4040477E+00 (-0.1340470E+00)
number of electron 674.0000015 magnetization 53.4494819
augmentation part 200.9161507 magnetization 37.4771866
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.303462 electrons x Angstroem
Tr[quadrupol] -14404.505708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002694 eV
added-field ion interaction 12.742222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13442E+01 rms(broyden)= 0.13441E+01
rms(prec ) = 0.15191E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6416
2.1039 0.8451 0.8451 0.4550 0.4550 0.4873 0.1239 0.2637 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.39170993
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399974.15998180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.74148255
PAW double counting = 62540.20438051 -60923.29218877
entropy T*S EENTRO = -0.01085383
eigenvalues EBANDS = -2397.25859071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.54603662 eV
energy without entropy = -373.53518279 energy(sigma->0) = -373.54241868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10464
total energy-change (2. order) :-0.5240162E+01 (-0.1523845E+00)
number of electron 674.0000015 magnetization 51.0922244
augmentation part 201.1053699 magnetization 35.3142380
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.570141 electrons x Angstroem
Tr[quadrupol] -14397.868197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009510 eV
added-field ion interaction 35.847632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12984E+01 rms(broyden)= 0.12983E+01
rms(prec ) = 0.14633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6512
2.0581 1.0395 1.0395 0.5342 0.5342 0.3616 0.3616 0.1239 0.2461 0.2133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.49030455
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399838.62577610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.72485775
PAW double counting = 62592.02863296 -60975.67033953
entropy T*S EENTRO = -0.00672049
eigenvalues EBANDS = -2556.56516308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.78619843 eV
energy without entropy = -378.77947794 energy(sigma->0) = -378.78395827
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10656
total energy-change (2. order) :-0.5933440E+01 (-0.1652529E+00)
number of electron 674.0000015 magnetization 48.3840117
augmentation part 200.9584955 magnetization 33.1648483
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.838009 electrons x Angstroem
Tr[quadrupol] -14395.309698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020545 eV
added-field ion interaction 62.691061 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13255E+01 rms(broyden)= 0.13255E+01
rms(prec ) = 0.16015E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6723
1.6615 1.6615 1.0077 0.6667 0.6667 0.4152 0.4152 0.1239 0.3013 0.2795
0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.32269848
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399785.61487851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.30050944
PAW double counting = 62569.98718176 -60951.93541680
entropy T*S EENTRO = -0.01937230
eigenvalues EBANDS = -2640.59836585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.71963827 eV
energy without entropy = -384.70026597 energy(sigma->0) = -384.71318083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11117
total energy-change (2. order) :-0.4880624E+01 (-0.2079506E+00)
number of electron 674.0000015 magnetization 46.9154918
augmentation part 200.5873518 magnetization 32.2601158
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 1.004066 electrons x Angstroem
Tr[quadrupol] -14395.758238
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029494 eV
added-field ion interaction 78.109475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94671E+00 rms(broyden)= 0.94662E+00
rms(prec ) = 0.10157E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6712
1.8766 1.8766 0.6669 0.6669 0.7365 0.6879 0.3656 0.3656 0.1239 0.2659
0.2293 0.1927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.73216346
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399802.42640442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.22371678
PAW double counting = 62482.42393823 -60861.48048113
entropy T*S EENTRO = -0.00121037
eigenvalues EBANDS = -2643.90999081
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.60026276 eV
energy without entropy = -389.59905239 energy(sigma->0) = -389.59985931
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10164
total energy-change (2. order) :-0.1381752E+01 (-0.4211702E-01)
number of electron 674.0000015 magnetization 46.5858549
augmentation part 200.6883398 magnetization 31.9913279
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.112366 electrons x Angstroem
Tr[quadrupol] -14394.586073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036200 eV
added-field ion interaction 59.983312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86120E+00 rms(broyden)= 0.86057E+00
rms(prec ) = 0.90248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6309
1.8943 1.8943 0.6589 0.6589 0.7147 0.7147 0.3577 0.3577 0.2681 0.1239
0.2026 0.1780 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.59929457
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399804.91348964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.21536171
PAW double counting = 62470.99730405 -60849.67955164
entropy T*S EENTRO = -0.00920188
eigenvalues EBANDS = -2624.02973745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.98201477 eV
energy without entropy = -390.97281289 energy(sigma->0) = -390.97894748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10299
total energy-change (2. order) :-0.3822543E-01 (-0.9701942E-02)
number of electron 674.0000015 magnetization 43.7880765
augmentation part 200.4628998 magnetization 29.4727832
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.069726 electrons x Angstroem
Tr[quadrupol] -14395.370925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033478 eV
added-field ion interaction 73.642393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62291E+00 rms(broyden)= 0.62239E+00
rms(prec ) = 0.63703E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6534
1.9852 1.9852 0.8304 0.6787 0.6787 0.6264 0.4603 0.4603 0.4370 0.1239
0.2547 0.2547 0.1930 0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.26109769
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399809.65415691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.02304843
PAW double counting = 62468.52733777 -60847.42209074
entropy T*S EENTRO = -0.00996953
eigenvalues EBANDS = -2632.58351240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.02024020 eV
energy without entropy = -391.01027067 energy(sigma->0) = -391.01691702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12052
total energy-change (2. order) :-0.3961891E+01 (-0.6956872E-01)
number of electron 674.0000015 magnetization 39.3799034
augmentation part 200.6033783 magnetization 25.9494843
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.176314 electrons x Angstroem
Tr[quadrupol] -14393.621019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.040481 eV
added-field ion interaction 80.980144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68393E+00 rms(broyden)= 0.68391E+00
rms(prec ) = 0.73999E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
2.2249 2.2249 0.9644 0.9644 0.6654 0.6654 0.7166 0.3809 0.3809 0.3960
0.1239 0.2525 0.2525 0.1892 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1434.59184462
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399772.09852411
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.97909903
PAW double counting = 62479.39037362 -60858.98836316
entropy T*S EENTRO = -0.01473262
eigenvalues EBANDS = -2677.67983404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.98213117 eV
energy without entropy = -394.96739855 energy(sigma->0) = -394.97722030
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13105
total energy-change (2. order) :-0.4106446E+01 (-0.1567783E+00)
number of electron 674.0000015 magnetization 35.1228386
augmentation part 200.4617051 magnetization 23.3832274
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.163094 electrons x Angstroem
Tr[quadrupol] -14392.956404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.039577 eV
added-field ion interaction 69.659305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61930E+00 rms(broyden)= 0.61907E+00
rms(prec ) = 0.67823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7435
2.4914 2.4914 1.1672 1.1672 0.6465 0.6465 0.5737 0.5737 0.3864 0.3864
0.3603 0.1239 0.2465 0.2465 0.1900 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.27191127
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399773.80212755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.10045649
PAW double counting = 62379.60493494 -60758.85260879
entropy T*S EENTRO = -0.01254305
eigenvalues EBANDS = -2666.23660571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.08857689 eV
energy without entropy = -399.07603385 energy(sigma->0) = -399.08439588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12921
total energy-change (2. order) :-0.4147265E+01 (-0.1358207E+00)
number of electron 674.0000015 magnetization 31.1701825
augmentation part 200.2822196 magnetization 20.9024906
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.071444 electrons x Angstroem
Tr[quadrupol] -14393.150505
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033585 eV
added-field ion interaction 54.579875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57315E+00 rms(broyden)= 0.57312E+00
rms(prec ) = 0.63582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7890
3.5052 2.2866 1.2677 1.2677 0.6470 0.6470 0.6375 0.6375 0.3983 0.3983
0.4290 0.1239 0.2796 0.2476 0.2476 0.1907 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.19847251
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399792.73972116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.12552021
PAW double counting = 62277.11738382 -60655.53536133
entropy T*S EENTRO = -0.01437973
eigenvalues EBANDS = -2634.22576125
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.23584143 eV
energy without entropy = -403.22146170 energy(sigma->0) = -403.23104818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12794
total energy-change (2. order) :-0.3540907E+01 (-0.1073991E+00)
number of electron 674.0000015 magnetization 27.3143965
augmentation part 200.1206455 magnetization 18.5752877
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.897442 electrons x Angstroem
Tr[quadrupol] -14393.859823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023562 eV
added-field ion interaction 43.038463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70603E+00 rms(broyden)= 0.70602E+00
rms(prec ) = 0.84744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8234
4.3251 2.3123 1.3417 1.3417 0.6604 0.6604 0.6655 0.6655 0.5309 0.3911
0.3911 0.1239 0.3180 0.2510 0.2510 0.2072 0.1896 0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.66708313
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399813.96067833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.64946466
PAW double counting = 62195.79561132 -60573.68649767
entropy T*S EENTRO = -0.02591503
eigenvalues EBANDS = -2603.05382173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.77674814 eV
energy without entropy = -406.75083310 energy(sigma->0) = -406.76810979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12611
total energy-change (2. order) :-0.2234408E+01 (-0.8806944E-01)
number of electron 674.0000015 magnetization 25.4362626
augmentation part 199.9934360 magnetization 18.4790116
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.682147 electrons x Angstroem
Tr[quadrupol] -14395.338756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013613 eV
added-field ion interaction 30.678339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77690E+00 rms(broyden)= 0.77689E+00
rms(prec ) = 0.97406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7861
4.3585 2.3250 1.3493 1.3493 0.6623 0.6623 0.6650 0.6650 0.5346 0.3906
0.3906 0.1239 0.3171 0.2518 0.2518 0.2084 0.1951 0.1894 0.0451
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.31690811
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399844.89506190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.17462819
PAW double counting = 62117.70439481 -60495.23826001
entropy T*S EENTRO = -0.02622000
eigenvalues EBANDS = -2560.88555107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.01115637 eV
energy without entropy = -408.98493637 energy(sigma->0) = -409.00241637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11317
total energy-change (2. order) :-0.6190773E+00 (-0.2039230E-01)
number of electron 674.0000015 magnetization 25.8310918
augmentation part 199.9398599 magnetization 19.7294362
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.633455 electrons x Angstroem
Tr[quadrupol] -14397.785476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011739 eV
added-field ion interaction 53.058468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68009E+00 rms(broyden)= 0.68009E+00
rms(prec ) = 0.83206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7897
4.3704 2.3039 1.3309 1.3309 0.6336 0.6652 0.6652 0.6791 0.6791 0.5794
0.3873 0.3873 0.1239 0.3278 0.2672 0.2475 0.2475 0.1993 0.1894 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.69891100
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399867.74834654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.66847848
PAW double counting = 62074.25325873 -60451.62013484
entropy T*S EENTRO = -0.02155618
eigenvalues EBANDS = -2560.69884980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.63023365 eV
energy without entropy = -409.60867747 energy(sigma->0) = -409.62304826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10358
total energy-change (2. order) : 0.2650424E-01 (-0.1397021E-02)
number of electron 674.0000015 magnetization 26.7888013
augmentation part 199.9456988 magnetization 20.4824879
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.689751 electrons x Angstroem
Tr[quadrupol] -14398.258009
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013919 eV
added-field ion interaction 70.121698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66016E+00 rms(broyden)= 0.66016E+00
rms(prec ) = 0.80063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8076
4.3843 2.3031 1.4319 1.3163 1.3163 0.6704 0.6704 0.6999 0.6999 0.6024
0.3863 0.3863 0.1239 0.3180 0.2885 0.2885 0.2483 0.2483 0.2012 0.1895
0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.75996203
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399863.70911641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.63582458
PAW double counting = 62081.33466232 -60458.71410655
entropy T*S EENTRO = -0.02301761
eigenvalues EBANDS = -2581.72594327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.60372941 eV
energy without entropy = -409.58071180 energy(sigma->0) = -409.59605687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10681
total energy-change (2. order) : 0.2517984E+00 (-0.2707375E-02)
number of electron 674.0000015 magnetization 27.9673664
augmentation part 199.9645408 magnetization 21.1706224
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.749896 electrons x Angstroem
Tr[quadrupol] -14397.931860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016452 eV
added-field ion interaction 82.948426 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68632E+00 rms(broyden)= 0.68632E+00
rms(prec ) = 0.84194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8321
4.4158 2.3175 2.3129 1.3165 1.3165 0.6780 0.6780 0.7118 0.7118 0.5962
0.3837 0.3837 0.3880 0.3880 0.1239 0.3044 0.2499 0.2499 0.2117 0.1977
0.1895 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1436.58415634
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399852.94019049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.87034512
PAW double counting = 62090.20839599 -60467.58571859
entropy T*S EENTRO = -0.02441881
eigenvalues EBANDS = -2605.30250610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.35193104 eV
energy without entropy = -409.32751223 energy(sigma->0) = -409.34379144
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11282
total energy-change (2. order) : 0.2352444E+00 (-0.3211383E-02)
number of electron 674.0000015 magnetization 29.7653458
augmentation part 199.9811228 magnetization 22.4218102
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.732973 electrons x Angstroem
Tr[quadrupol] -14395.970181
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015718 eV
added-field ion interaction 57.020326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78546E+00 rms(broyden)= 0.78546E+00
rms(prec ) = 0.99530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8822
4.4526 3.7373 2.3455 1.3364 1.3364 0.6864 0.6864 0.7325 0.7325 0.5677
0.4882 0.4882 0.3950 0.3950 0.1239 0.3068 0.2516 0.2516 0.2337 0.1984
0.1893 0.1780 0.1780
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.65679126
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399841.15847355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.23820179
PAW double counting = 62096.03993775 -60473.40650120
entropy T*S EENTRO = -0.02616282
eigenvalues EBANDS = -2591.29848539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.11668667 eV
energy without entropy = -409.09052385 energy(sigma->0) = -409.10796573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11675
total energy-change (2. order) : 0.5764343E+00 (-0.3948985E-02)
number of electron 674.0000015 magnetization 30.0532130
augmentation part 199.9876786 magnetization 21.8150461
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.755725 electrons x Angstroem
Tr[quadrupol] -14394.446700
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016708 eV
added-field ion interaction 45.261428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81998E+00 rms(broyden)= 0.81998E+00
rms(prec ) = 0.10535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9135
4.8789 4.4259 2.3529 1.3437 1.3437 0.7395 0.7395 0.6102 0.6102 0.6205
0.6205 0.5772 0.3883 0.3883 0.1239 0.3144 0.3144 0.2826 0.2477 0.2477
0.2004 0.1885 0.1885 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.89690161
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399831.16686624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.93103209
PAW double counting = 62105.37401135 -60482.70263269
entropy T*S EENTRO = -0.02661417
eigenvalues EBANDS = -2589.68408984
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.54025238 eV
energy without entropy = -408.51363821 energy(sigma->0) = -408.53138099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) : 0.1295679E+00 (-0.2879980E-03)
number of electron 674.0000015 magnetization 29.3822363
augmentation part 199.9870338 magnetization 21.0106299
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.742992 electrons x Angstroem
Tr[quadrupol] -14394.171510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016150 eV
added-field ion interaction 37.848360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82649E+00 rms(broyden)= 0.82649E+00
rms(prec ) = 0.10645E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9073
5.2881 4.4180 2.3501 1.3428 1.3428 0.7356 0.7356 0.6809 0.6809 0.5981
0.5981 0.5740 0.3846 0.3846 0.3419 0.3419 0.1239 0.2996 0.2503 0.2503
0.2181 0.1982 0.1892 0.1815 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.48439237
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399830.60239034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.08331504
PAW double counting = 62108.23297751 -60485.55562376
entropy T*S EENTRO = -0.02647689
eigenvalues EBANDS = -2582.86488396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.41068452 eV
energy without entropy = -408.38420763 energy(sigma->0) = -408.40185889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10972
total energy-change (2. order) :-0.2122083E+00 (-0.5621156E-03)
number of electron 674.0000015 magnetization 33.3944598
augmentation part 199.9870093 magnetization 25.4729889
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.715125 electrons x Angstroem
Tr[quadrupol] -14393.937746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014961 eV
added-field ion interaction 34.295107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92933E+00 rms(broyden)= 0.92933E+00
rms(prec ) = 0.12082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0955
8.8910 5.1435 2.0182 1.2936 1.2936 1.1134 1.1134 0.8364 0.6607 0.6607
0.7093 0.7093 0.5898 0.3900 0.3900 0.4128 0.1239 0.3426 0.2975 0.2472
0.2472 0.2496 0.1997 0.1889 0.1856 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.93232804
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399827.40313316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.98434350
PAW double counting = 62097.72482880 -60475.04063564
entropy T*S EENTRO = -0.03125899
eigenvalues EBANDS = -2582.62737090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.62289285 eV
energy without entropy = -408.59163386 energy(sigma->0) = -408.61247318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17645
total energy-change (2. order) : 0.4778291E+00 (-0.4549063E-01)
number of electron 674.0000015 magnetization 37.9557406
augmentation part 199.9920147 magnetization 28.1436050
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.856117 electrons x Angstroem
Tr[quadrupol] -14396.629384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021442 eV
added-field ion interaction 71.708732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61017E+00 rms(broyden)= 0.61014E+00
rms(prec ) = 0.65565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
10.8205 5.0859 1.9503 1.1963 1.1963 1.2080 1.2080 0.9969 0.6608 0.6608
0.6925 0.6925 0.5914 0.4506 0.3897 0.3897 0.3545 0.1239 0.2996 0.2468
0.2468 0.2475 0.1996 0.1890 0.1854 0.1770 0.1620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.33947201
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399853.85397415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.54790261
PAW double counting = 62195.03544922 -60573.19937723
entropy T*S EENTRO = -0.00990278
eigenvalues EBANDS = -2592.84263892
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.14506375 eV
energy without entropy = -408.13516097 energy(sigma->0) = -408.14176282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15953
total energy-change (2. order) :-0.5306435E+00 (-0.1203593E-01)
number of electron 674.0000015 magnetization 23.5183348
augmentation part 199.9872119 magnetization 13.0090071
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.984401 electrons x Angstroem
Tr[quadrupol] -14396.834095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028350 eV
added-field ion interaction 100.076433 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77513E+00 rms(broyden)= 0.77512E+00
rms(prec ) = 0.78918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9703
7.2264 2.6364 2.6364 2.0894 1.4826 1.4826 0.8444 0.8444 0.9114 0.6614
0.6614 0.6956 0.6956 0.5429 0.4596 0.3896 0.3896 0.3554 0.1239 0.3048
0.2476 0.2476 0.2448 0.2448 0.1997 0.1889 0.1856 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1453.70026548
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399843.03454164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.33145049
PAW double counting = 62247.94907172 -60626.45285089
entropy T*S EENTRO = 0.00146143
eigenvalues EBANDS = -2632.00856932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.67570723 eV
energy without entropy = -408.67716866 energy(sigma->0) = -408.67619437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17765
total energy-change (2. order) :-0.3377638E+01 (-0.1181395E+00)
number of electron 674.0000015 magnetization 15.1099946
augmentation part 199.9027559 magnetization 9.4453413
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.584571 electrons x Angstroem
Tr[quadrupol] -14400.518461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009997 eV
added-field ion interaction 62.917154 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66824E+00 rms(broyden)= 0.66821E+00
rms(prec ) = 0.72452E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0631
9.2606 3.1971 3.1971 2.1424 1.5336 1.5336 0.8090 0.8090 0.7717 0.7717
0.6621 0.6621 0.7128 0.5960 0.5960 0.3886 0.3886 0.3655 0.1239 0.3059
0.2938 0.2481 0.2481 0.2570 0.1997 0.2059 0.1891 0.1854 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.55933872
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399906.13227198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.69141565
PAW double counting = 62093.64076275 -60471.50993686
entropy T*S EENTRO = -0.02508244
eigenvalues EBANDS = -2532.11557629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.05334495 eV
energy without entropy = -412.02826250 energy(sigma->0) = -412.04498413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17452
total energy-change (2. order) :-0.1365437E+01 (-0.5046864E-01)
number of electron 674.0000015 magnetization 5.1766687
augmentation part 199.8344421 magnetization 2.6882168
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.273534 electrons x Angstroem
Tr[quadrupol] -14402.936397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002189 eV
added-field ion interaction 29.440392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66838E+00 rms(broyden)= 0.66836E+00
rms(prec ) = 0.73826E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1707
12.6038 3.3966 3.3966 2.1899 1.5404 1.5404 0.8400 0.8400 0.8851 0.8851
0.6582 0.6582 0.6393 0.6393 0.5368 0.3889 0.3889 0.3589 0.3589 0.1239
0.3156 0.2475 0.2475 0.2635 0.2483 0.1996 0.1888 0.1859 0.1754 0.1790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.09038564
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399949.36232351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.56091728
PAW double counting = 62001.71630171 -60379.22534560
entropy T*S EENTRO = 0.00243544
eigenvalues EBANDS = -2456.03915874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.41878229 eV
energy without entropy = -413.42121772 energy(sigma->0) = -413.41959410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17358
total energy-change (2. order) :-0.1498531E+01 (-0.4845797E-01)
number of electron 674.0000015 magnetization 5.7945187
augmentation part 199.8370838 magnetization 4.8926876
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.178203 electrons x Angstroem
Tr[quadrupol] -14406.195377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000929 eV
added-field ion interaction -11.204501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48999E+00 rms(broyden)= 0.48998E+00
rms(prec ) = 0.62205E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1610
13.2283 3.2678 3.2678 2.1530 1.5631 1.5631 0.9468 0.9468 0.8619 0.8619
0.6561 0.6561 0.5795 0.5795 0.5124 0.4402 0.4402 0.3918 0.3918 0.1239
0.3306 0.2974 0.2493 0.2493 0.2489 0.2489 0.1997 0.1753 0.1889 0.1855
0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.44675277
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399991.51426038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.29908491
PAW double counting = 61910.94134465 -60288.15691254
entropy T*S EENTRO = 0.00993388
eigenvalues EBANDS = -2373.78126240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91731361 eV
energy without entropy = -414.92724749 energy(sigma->0) = -414.92062490
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14906
total energy-change (2. order) : 0.1880242E+00 (-0.4800344E-02)
number of electron 674.0000015 magnetization 5.9606977
augmentation part 199.8708211 magnetization 4.9795408
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.146807 electrons x Angstroem
Tr[quadrupol] -14406.694171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000631 eV
added-field ion interaction -11.858589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35603E+00 rms(broyden)= 0.35602E+00
rms(prec ) = 0.41782E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2112
14.7274 3.2743 3.2743 1.8616 1.7762 1.7762 1.1245 1.1245 0.8669 0.8669
0.6445 0.6445 0.6330 0.6330 0.6182 0.6182 0.3893 0.3893 0.4375 0.3927
0.1239 0.3249 0.3124 0.2481 0.2481 0.2551 0.2429 0.1997 0.1889 0.1856
0.1753 0.1803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.79296259
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399993.43985355
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36567914
PAW double counting = 61946.50982789 -60324.07888103
entropy T*S EENTRO = 0.00892224
eigenvalues EBANDS = -2370.72595219
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.72928940 eV
energy without entropy = -414.73821164 energy(sigma->0) = -414.73226348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14913
total energy-change (2. order) :-0.5525627E+00 (-0.4755335E-02)
number of electron 674.0000015 magnetization 4.1466552
augmentation part 199.9320395 magnetization 3.2081671
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.150683 electrons x Angstroem
Tr[quadrupol] -14407.226171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000664 eV
added-field ion interaction -13.520419 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29208E+00 rms(broyden)= 0.29208E+00
rms(prec ) = 0.32058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
16.7320 3.2339 3.2339 2.0439 2.0439 1.5488 1.2226 1.2226 0.9011 0.9011
0.6467 0.6467 0.6799 0.6799 0.6113 0.6113 0.4596 0.3896 0.3896 0.3840
0.3840 0.1239 0.3106 0.2961 0.2484 0.2484 0.2479 0.2479 0.1997 0.1889
0.1856 0.1753 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.13109875
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399989.50673235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.65889946
PAW double counting = 62000.25418363 -60378.53719690
entropy T*S EENTRO = 0.00850786
eigenvalues EBANDS = -2372.12861801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28185207 eV
energy without entropy = -415.29035993 energy(sigma->0) = -415.28468802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14144
total energy-change (2. order) :-0.5568293E+00 (-0.3816054E-02)
number of electron 674.0000015 magnetization 2.7583508
augmentation part 199.9815671 magnetization 2.1323462
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.194585 electrons x Angstroem
Tr[quadrupol] -14407.818615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001108 eV
added-field ion interaction -17.459669 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25496E+00 rms(broyden)= 0.25496E+00
rms(prec ) = 0.28082E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
17.8628 3.1850 3.1850 2.1235 2.1235 1.4965 1.3368 1.3368 0.9026 0.9026
0.7149 0.7149 0.6503 0.6503 0.5952 0.5952 0.5008 0.3899 0.3899 0.4221
0.4221 0.1239 0.3188 0.3101 0.2484 0.2484 0.2505 0.2505 0.1996 0.2112
0.1889 0.1857 0.1753 0.1802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.19140541
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399984.11503166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.97246314
PAW double counting = 62013.57850578 -60392.26108946
entropy T*S EENTRO = 0.00618535
eigenvalues EBANDS = -2373.04912548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.83868141 eV
energy without entropy = -415.84486676 energy(sigma->0) = -415.84074319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13196
total energy-change (2. order) :-0.2960403E+00 (-0.2223329E-02)
number of electron 674.0000015 magnetization 1.9181860
augmentation part 200.0144867 magnetization 1.5681878
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.210459 electrons x Angstroem
Tr[quadrupol] -14408.084866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001296 eV
added-field ion interaction -18.256101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20717E+00 rms(broyden)= 0.20717E+00
rms(prec ) = 0.22404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2937
18.9501 3.0887 3.0887 2.1766 2.1766 1.5454 1.5454 1.4920 0.8765 0.8765
0.7771 0.7771 0.6514 0.6514 0.6009 0.6009 0.5631 0.3896 0.3896 0.4674
0.4353 0.1239 0.3424 0.3099 0.2891 0.2479 0.2479 0.2534 0.2418 0.1997
0.1889 0.1856 0.1802 0.1753 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.39478587
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399974.49831565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.55979060
PAW double counting = 62016.67768901 -60395.55154900
entropy T*S EENTRO = 0.00534335
eigenvalues EBANDS = -2381.56047138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13472171 eV
energy without entropy = -416.14006505 energy(sigma->0) = -416.13650282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12740
total energy-change (2. order) :-0.2656558E+00 (-0.1743302E-02)
number of electron 674.0000015 magnetization 1.7463385
augmentation part 200.0517243 magnetization 1.5835427
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.174930 electrons x Angstroem
Tr[quadrupol] -14407.849034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000895 eV
added-field ion interaction -14.652215 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16096E+00 rms(broyden)= 0.16096E+00
rms(prec ) = 0.16893E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
19.8513 2.9744 2.9744 2.3062 2.3062 1.6828 1.6828 1.4092 0.8857 0.8857
0.8338 0.8338 0.6512 0.6512 0.6033 0.6033 0.5546 0.5546 0.3895 0.3895
0.4230 0.4230 0.1239 0.3408 0.3094 0.2865 0.2484 0.2484 0.2465 0.2465
0.1997 0.1889 0.1856 0.1753 0.1806 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.99907248
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399951.63286071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.14639245
PAW double counting = 62025.01507849 -60404.05720247
entropy T*S EENTRO = 0.00430845
eigenvalues EBANDS = -2407.71317166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40037748 eV
energy without entropy = -416.40468593 energy(sigma->0) = -416.40181363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11938
total energy-change (2. order) :-0.1347275E+00 (-0.1012469E-02)
number of electron 674.0000015 magnetization 1.0336615
augmentation part 200.0858726 magnetization 0.9224856
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.118521 electrons x Angstroem
Tr[quadrupol] -14407.342173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000411 eV
added-field ion interaction -9.573735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14332E+00 rms(broyden)= 0.14332E+00
rms(prec ) = 0.15483E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3315
20.9336 2.8656 2.8656 2.5024 2.5024 1.7843 1.7843 1.2757 0.9963 0.9963
0.9111 0.9111 0.6509 0.6509 0.6368 0.6368 0.6109 0.6109 0.4657 0.3897
0.3897 0.4143 0.3762 0.1239 0.3104 0.3104 0.2734 0.2481 0.2481 0.2515
0.2410 0.1997 0.1889 0.1856 0.1753 0.1805 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.07803642
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399928.46143520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.89286857
PAW double counting = 62039.25256646 -60418.47534310
entropy T*S EENTRO = 0.00373454
eigenvalues EBANDS = -2435.66353820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53510499 eV
energy without entropy = -416.53883953 energy(sigma->0) = -416.53634984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12570
total energy-change (2. order) :-0.7156385E-01 (-0.1593686E-02)
number of electron 674.0000015 magnetization 0.8644723
augmentation part 200.1277007 magnetization 0.8995933
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.030837 electrons x Angstroem
Tr[quadrupol] -14406.365501
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction -2.306871 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12563E+00 rms(broyden)= 0.12562E+00
rms(prec ) = 0.14054E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
21.2033 2.8552 2.8552 2.4992 2.4992 1.9356 1.9356 1.2667 1.1399 1.1399
0.9194 0.9194 0.6512 0.6512 0.6559 0.6559 0.6187 0.6187 0.4899 0.3897
0.3897 0.4299 0.4299 0.1239 0.3466 0.3136 0.2918 0.2715 0.2482 0.2482
0.2453 0.2453 0.1997 0.1889 0.1856 0.1753 0.1805 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.34528401
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399892.37579689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.65501050
PAW double counting = 62047.80120831 -60427.18751181
entropy T*S EENTRO = 0.00360737
eigenvalues EBANDS = -2478.68647582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60666884 eV
energy without entropy = -416.61027621 energy(sigma->0) = -416.60787130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12161
total energy-change (2. order) :-0.8178407E-01 (-0.1104239E-02)
number of electron 674.0000015 magnetization 1.0786856
augmentation part 200.1523753 magnetization 1.1392697
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.055704 electrons x Angstroem
Tr[quadrupol] -14405.355434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction 4.000998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11611E+00 rms(broyden)= 0.11610E+00
rms(prec ) = 0.13816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
21.2356 2.8394 2.8394 2.6688 2.6688 1.9365 1.9365 1.3990 1.2400 1.2400
0.9213 0.9213 0.6510 0.6510 0.6682 0.6682 0.6337 0.6337 0.5597 0.4838
0.3896 0.3896 0.4190 0.3647 0.1239 0.3112 0.3057 0.2786 0.2483 0.2483
0.2461 0.2461 0.1997 0.2045 0.1889 0.1856 0.1753 0.1805 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.65308968
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399861.88391111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45094347
PAW double counting = 62054.32781416 -60433.79565106
entropy T*S EENTRO = 0.00217891
eigenvalues EBANDS = -2515.28092247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68845291 eV
energy without entropy = -416.69063182 energy(sigma->0) = -416.68917921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11742
total energy-change (2. order) :-0.9059920E-01 (-0.8745705E-03)
number of electron 674.0000015 magnetization 1.1886550
augmentation part 200.1644510 magnetization 1.1791558
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.132782 electrons x Angstroem
Tr[quadrupol] -14404.189199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000516 eV
added-field ion interaction 8.348641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93823E-01 rms(broyden)= 0.93821E-01
rms(prec ) = 0.11451E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3200
21.4584 2.8219 2.8219 2.8111 2.8111 2.4669 1.4729 1.4729 1.2894 1.2894
0.9215 0.9215 0.6508 0.6508 0.6714 0.6714 0.6460 0.6460 0.5605 0.5605
0.3896 0.3896 0.4023 0.4023 0.1239 0.3361 0.3048 0.3048 0.2481 0.2481
0.2633 0.2500 0.2429 0.1997 0.1889 0.1856 0.1753 0.1662 0.1808 0.1800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.00030802
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399834.01138678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25060959
PAW double counting = 62060.11404933 -60439.63424998
entropy T*S EENTRO = 0.00332063
eigenvalues EBANDS = -2547.33970843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77905211 eV
energy without entropy = -416.78237274 energy(sigma->0) = -416.78015899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11361
total energy-change (2. order) :-0.1050721E+00 (-0.5660440E-03)
number of electron 674.0000015 magnetization 0.9107680
augmentation part 200.1742231 magnetization 0.8509042
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.190938 electrons x Angstroem
Tr[quadrupol] -14403.180543
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001067 eV
added-field ion interaction 11.435562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66790E-01 rms(broyden)= 0.66788E-01
rms(prec ) = 0.78618E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3121
21.7103 2.8148 2.8148 2.8013 2.8013 2.6011 1.6460 1.3135 1.3135 1.3370
0.9217 0.9217 0.6508 0.6508 0.6843 0.6843 0.6643 0.6643 0.6249 0.6249
0.3896 0.3896 0.4277 0.4277 0.3667 0.1239 0.3107 0.3107 0.2783 0.2716
0.2482 0.2482 0.2450 0.2450 0.1997 0.1889 0.1856 0.1805 0.1753 0.1662
0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.08667800
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399812.03495139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.05782275
PAW double counting = 62062.88851332 -60442.45519724
entropy T*S EENTRO = 0.00227988
eigenvalues EBANDS = -2572.26727502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88412420 eV
energy without entropy = -416.88640408 energy(sigma->0) = -416.88488416
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10684
total energy-change (2. order) :-0.9549569E-01 (-0.2538636E-03)
number of electron 674.0000015 magnetization 0.6622134
augmentation part 200.1795309 magnetization 0.6297580
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.215603 electrons x Angstroem
Tr[quadrupol] -14402.466615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001360 eV
added-field ion interaction 11.626197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47273E-01 rms(broyden)= 0.47272E-01
rms(prec ) = 0.49957E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
21.8397 2.8117 2.8117 3.0080 3.0080 2.5515 1.8670 1.3810 1.3810 1.3527
0.9115 0.9115 0.8530 0.8530 0.6511 0.6511 0.6483 0.6483 0.6661 0.6661
0.5029 0.3896 0.3896 0.4153 0.4153 0.3601 0.1239 0.3098 0.3098 0.2833
0.2482 0.2482 0.2543 0.2467 0.2443 0.1997 0.1889 0.1856 0.1805 0.1753
0.1662 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.27701956
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399798.70011824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90046812
PAW double counting = 62059.49147640 -60439.07961773
entropy T*S EENTRO = 0.00232157
eigenvalues EBANDS = -2585.70917508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97961989 eV
energy without entropy = -416.98194146 energy(sigma->0) = -416.98039375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11185
total energy-change (2. order) :-0.8981216E-01 (-0.3495632E-03)
number of electron 674.0000015 magnetization 0.9286225
augmentation part 200.1870336 magnetization 0.9088304
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.248973 electrons x Angstroem
Tr[quadrupol] -14401.492894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001813 eV
added-field ion interaction 11.197113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40312E-01 rms(broyden)= 0.40311E-01
rms(prec ) = 0.42644E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
21.7391 3.3666 3.3666 2.8088 2.8088 2.2934 2.2934 1.4612 1.3724 1.3724
0.9177 0.9177 0.9344 0.9344 0.6509 0.6509 0.6578 0.6578 0.6538 0.6538
0.5644 0.3896 0.3896 0.4561 0.4225 0.3858 0.1239 0.3449 0.3092 0.3039
0.2758 0.2482 0.2482 0.2484 0.2484 0.2418 0.1997 0.1889 0.1856 0.1805
0.1753 0.1662 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.84748186
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399781.40686628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73723459
PAW double counting = 62057.48443286 -60437.10452641
entropy T*S EENTRO = 0.00232907
eigenvalues EBANDS = -2602.46752325
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06943205 eV
energy without entropy = -417.07176112 energy(sigma->0) = -417.07020841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12048
total energy-change (2. order) :-0.2243348E-01 (-0.6596195E-03)
number of electron 674.0000015 magnetization 0.8036384
augmentation part 200.1930893 magnetization 0.6921197
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.309838 electrons x Angstroem
Tr[quadrupol] -14400.089979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002809 eV
added-field ion interaction 10.236627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32341E-01 rms(broyden)= 0.32339E-01
rms(prec ) = 0.34481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3621
21.9728 5.4036 2.8203 2.8203 2.7703 2.7703 2.3258 1.3676 1.3676 1.3728
0.9209 0.9209 1.0190 1.0190 0.6508 0.6508 0.7613 0.6595 0.6595 0.6621
0.6621 0.5312 0.3896 0.3896 0.4248 0.4248 0.3704 0.1239 0.3181 0.3138
0.2959 0.2717 0.2482 0.2482 0.2496 0.2430 0.2430 0.1997 0.1889 0.1856
0.1805 0.1753 0.1662 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.88600117
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399756.92765648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62487705
PAW double counting = 62065.83638178 -60445.52305351
entropy T*S EENTRO = 0.00224447
eigenvalues EBANDS = -2625.82866551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09186553 eV
energy without entropy = -417.09411000 energy(sigma->0) = -417.09261369
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12248
total energy-change (2. order) :-0.7114678E-01 (-0.7459048E-03)
number of electron 674.0000015 magnetization 0.1938322
augmentation part 200.1960519 magnetization 0.0706290
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.347500 electrons x Angstroem
Tr[quadrupol] -14398.887740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003533 eV
added-field ion interaction 9.407302 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34821E-01 rms(broyden)= 0.34820E-01
rms(prec ) = 0.37295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3551
22.2199 4.5896 2.6171 2.6171 2.4842 2.4842 1.5904 1.3701 1.3701 1.0305
1.0305 0.8805 0.6833 0.6833 0.6127 0.6127 0.5804 0.4986 0.4986 0.5108
0.5108 0.4097 0.3716 0.3716 0.1391 0.3161 0.1666 0.1727 0.1783 0.1783
0.1826 0.1904 0.2031 0.2881 0.2925 0.2683 0.2554 0.2554 0.2449 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.05595178
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399734.36816071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46941450
PAW double counting = 62071.14673710 -60450.87766879
entropy T*S EENTRO = 0.00217290
eigenvalues EBANDS = -2647.42946460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16301231 eV
energy without entropy = -417.16518522 energy(sigma->0) = -417.16373662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11922
total energy-change (2. order) :-0.2959125E-01 (-0.4832037E-03)
number of electron 674.0000015 magnetization 0.2151378
augmentation part 200.1789745 magnetization 0.2238596
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.265659 electrons x Angstroem
Tr[quadrupol] -14399.822187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002065 eV
added-field ion interaction 7.191743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22760E-01 rms(broyden)= 0.22757E-01
rms(prec ) = 0.24777E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3536
22.0191 5.3298 2.6101 2.6101 2.3209 2.3209 1.6738 1.4642 1.4642 1.2252
1.0290 1.0290 0.6547 0.6547 0.6693 0.6693 0.5975 0.5975 0.4837 0.4837
0.4970 0.4436 0.3773 0.3773 0.1398 0.3251 0.1665 0.1723 0.1782 0.1782
0.1827 0.1901 0.2052 0.3142 0.2942 0.2861 0.2667 0.2545 0.2545 0.2451
0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.84186029
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399756.13130922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.51206648
PAW double counting = 62059.66254939 -60439.28128661
entropy T*S EENTRO = 0.00234027
eigenvalues EBANDS = -2623.63682967
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19260356 eV
energy without entropy = -417.19494383 energy(sigma->0) = -417.19338365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10950
total energy-change (2. order) :-0.3710103E-01 (-0.1609491E-03)
number of electron 674.0000015 magnetization 0.1201253
augmentation part 200.1712884 magnetization 0.1223148
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.258963 electrons x Angstroem
Tr[quadrupol] -14399.652866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001962 eV
added-field ion interaction 6.237837 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17277E-01 rms(broyden)= 0.17276E-01
rms(prec ) = 0.19005E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3676
22.0536 6.0620 2.6258 2.6258 2.5287 2.2510 2.2510 1.4022 1.2568 1.2568
1.0403 1.0403 0.7589 0.5360 0.5360 0.6494 0.6494 0.6073 0.6073 0.5845
0.5845 0.4794 0.4103 0.3719 0.3719 0.1387 0.3292 0.1665 0.1722 0.1781
0.1781 0.1829 0.1900 0.2056 0.3123 0.2925 0.2868 0.2671 0.2545 0.2545
0.2452 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.88805793
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399755.37425798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48855794
PAW double counting = 62063.25038651 -60442.84573238
entropy T*S EENTRO = 0.00225749
eigenvalues EBANDS = -2623.47697960
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22970460 eV
energy without entropy = -417.23196208 energy(sigma->0) = -417.23045709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11218
total energy-change (2. order) :-0.2938422E-01 (-0.1437454E-03)
number of electron 674.0000015 magnetization 0.0032746
augmentation part 200.1663835 magnetization 0.0190094
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.248321 electrons x Angstroem
Tr[quadrupol] -14399.462160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001804 eV
added-field ion interaction 5.240586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14990E-01 rms(broyden)= 0.14989E-01
rms(prec ) = 0.16686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3767
22.1173 6.8530 2.6231 2.6231 2.7625 2.2919 2.2919 1.3509 1.2660 1.2660
1.0639 1.0639 0.8437 0.6899 0.6899 0.6310 0.6310 0.5266 0.5266 0.6114
0.6114 0.4692 0.4413 0.3748 0.3748 0.1389 0.3355 0.3237 0.1665 0.1722
0.1782 0.1782 0.1828 0.1900 0.2057 0.2944 0.2944 0.2800 0.2666 0.2545
0.2545 0.2450 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.89096487
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399754.30956229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46572390
PAW double counting = 62063.95653372 -60443.53389148
entropy T*S EENTRO = 0.00224541
eigenvalues EBANDS = -2623.56910846
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25908882 eV
energy without entropy = -417.26133423 energy(sigma->0) = -417.25983729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11309
total energy-change (2. order) :-0.4271121E-01 (-0.1118425E-03)
number of electron 674.0000015 magnetization 0.0514795
augmentation part 200.1660396 magnetization 0.0807993
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.238712 electrons x Angstroem
Tr[quadrupol] -14399.310230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001667 eV
added-field ion interaction 5.037810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13193E-01 rms(broyden)= 0.13192E-01
rms(prec ) = 0.17504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4075
22.0612 8.3417 2.6205 2.6205 2.9132 2.3600 2.3600 1.4297 1.4297 1.1613
1.1613 1.0157 1.0157 0.8167 0.6634 0.6634 0.6225 0.6225 0.5330 0.5330
0.6168 0.5142 0.5142 0.4151 0.3783 0.3783 0.1385 0.3393 0.1665 0.1722
0.1782 0.1782 0.1828 0.1900 0.2051 0.3131 0.2948 0.2861 0.2540 0.2540
0.2671 0.2630 0.2448 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.68832533
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399752.95656943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42121233
PAW double counting = 62063.75576130 -60443.33160216
entropy T*S EENTRO = 0.00223793
eigenvalues EBANDS = -2624.71917082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30180003 eV
energy without entropy = -417.30403795 energy(sigma->0) = -417.30254600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11429
total energy-change (2. order) :-0.5232592E-01 (-0.8359018E-04)
number of electron 674.0000015 magnetization 0.0525597
augmentation part 200.1662553 magnetization 0.0612844
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.230586 electrons x Angstroem
Tr[quadrupol] -14399.755219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001556 eV
added-field ion interaction 15.186096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10152E-01 rms(broyden)= 0.10152E-01
rms(prec ) = 0.11817E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3182
17.0335 7.8926 2.9321 2.9321 2.3961 2.0736 2.0736 1.1257 1.1257 0.9026
0.9026 0.9516 0.9516 0.6517 0.6517 0.6871 0.6317 0.5611 0.5154 0.5154
0.4629 0.4010 0.3748 0.1383 0.3446 0.1669 0.1739 0.1739 0.1857 0.1857
0.1811 0.2168 0.3266 0.3087 0.2819 0.2935 0.2418 0.2442 0.2497 0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.83672272
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399752.83491103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36845710
PAW double counting = 62064.76938588 -60444.35288635
entropy T*S EENTRO = 0.00230193
eigenvalues EBANDS = -2634.98120170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35412594 eV
energy without entropy = -417.35642788 energy(sigma->0) = -417.35489326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11445
total energy-change (2. order) :-0.4513768E-01 (-0.6317491E-04)
number of electron 674.0000015 magnetization 0.1286234
augmentation part 200.1670971 magnetization 0.1262147
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.215761 electrons x Angstroem
Tr[quadrupol] -14399.986549
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001362 eV
added-field ion interaction 18.715953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93845E-02 rms(broyden)= 0.93838E-02
rms(prec ) = 0.10882E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3247
16.9117 8.8975 2.9310 2.9310 2.3920 2.0829 2.0829 1.1954 1.1954 1.1251
0.9108 0.9108 0.8390 0.8390 0.6794 0.5871 0.5871 0.5272 0.5272 0.5469
0.4634 0.4448 0.3878 0.3721 0.1369 0.1671 0.1854 0.1854 0.1812 0.1736
0.1720 0.2168 0.3360 0.3059 0.3165 0.2923 0.2728 0.2697 0.2417 0.2441
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.36677377
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399754.42660972
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32559473
PAW double counting = 62063.62611369 -60443.21304414
entropy T*S EENTRO = 0.00234570
eigenvalues EBANDS = -2636.91844315
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39926362 eV
energy without entropy = -417.40160931 energy(sigma->0) = -417.40004552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10794
total energy-change (2. order) :-0.1565045E-01 (-0.2218265E-04)
number of electron 674.0000015 magnetization 0.0093990
augmentation part 200.1653615 magnetization -0.0139260
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.206889 electrons x Angstroem
Tr[quadrupol] -14400.113345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001252 eV
added-field ion interaction 19.798197 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87455E-02 rms(broyden)= 0.87452E-02
rms(prec ) = 0.98710E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3272
17.2046 9.1145 2.9062 2.9062 2.4537 2.0882 2.0882 1.4493 1.1621 1.1621
1.0419 1.0419 0.8503 0.8503 0.6765 0.5811 0.5811 0.5268 0.5268 0.5552
0.4652 0.4493 0.4493 0.3841 0.1368 0.3509 0.3260 0.1671 0.1734 0.1734
0.1827 0.1827 0.1845 0.2110 0.3084 0.2923 0.2774 0.2701 0.2622 0.2410
0.2441 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.44912754
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399755.98706842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31563572
PAW double counting = 62063.73332892 -60443.31559628
entropy T*S EENTRO = 0.00223550
eigenvalues EBANDS = -2636.45058255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41491407 eV
energy without entropy = -417.41714957 energy(sigma->0) = -417.41565923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10404
total energy-change (2. order) :-0.6428247E-02 (-0.1157216E-04)
number of electron 674.0000015 magnetization 0.0403678
augmentation part 200.1654901 magnetization 0.0396050
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.196609 electrons x Angstroem
Tr[quadrupol] -14400.205717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001131 eV
added-field ion interaction 19.401142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77434E-02 rms(broyden)= 0.77430E-02
rms(prec ) = 0.10739E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3420
17.1829 10.0343 2.8802 2.8802 2.3602 2.1642 2.1642 1.6422 1.1485 1.1485
0.9874 0.9874 0.9163 0.9163 0.9091 0.6167 0.6167 0.6578 0.5126 0.5126
0.5470 0.4880 0.4593 0.3933 0.3933 0.1392 0.3401 0.1670 0.1749 0.1749
0.1804 0.1804 0.1848 0.2069 0.3221 0.3033 0.2918 0.2714 0.2714 0.2517
0.2384 0.2442 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.05219305
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399757.60619731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31202521
PAW double counting = 62060.60118582 -60440.16978979
entropy T*S EENTRO = 0.00233103
eigenvalues EBANDS = -2634.45109582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42134231 eV
energy without entropy = -417.42367334 energy(sigma->0) = -417.42211932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9252
total energy-change (2. order) :-0.3617568E-02 (-0.9219489E-05)
number of electron 674.0000015 magnetization 0.0251952
augmentation part 200.1660422 magnetization 0.0172559
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.191522 electrons x Angstroem
Tr[quadrupol] -14400.264556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001073 eV
added-field ion interaction 18.899081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40003E-02 rms(broyden)= 0.39999E-02
rms(prec ) = 0.45319E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3499
17.3407 10.4607 2.8819 2.8819 2.3213 2.3213 2.1534 1.5351 1.5351 1.1468
1.1468 0.9808 0.9808 0.8880 0.8880 0.6885 0.5976 0.5976 0.6179 0.5450
0.5450 0.5179 0.4454 0.4454 0.3983 0.1305 0.3620 0.3442 0.1665 0.1704
0.1739 0.1861 0.1861 0.1811 0.2070 0.3173 0.3019 0.2920 0.2693 0.2693
0.2524 0.2385 0.2435 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.55019007
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399759.04387031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31131104
PAW double counting = 62060.21816212 -60439.78741763
entropy T*S EENTRO = 0.00232486
eigenvalues EBANDS = -2632.51366554
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42495988 eV
energy without entropy = -417.42728475 energy(sigma->0) = -417.42573484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7971
total energy-change (2. order) :-0.1370559E-02 (-0.3734450E-05)
number of electron 674.0000015 magnetization -0.0107132
augmentation part 200.1665458 magnetization -0.0159636
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.188601 electrons x Angstroem
Tr[quadrupol] -14400.267693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001041 eV
added-field ion interaction 18.048139 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29886E-02 rms(broyden)= 0.29884E-02
rms(prec ) = 0.32453E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
13.4738 8.0120 2.2298 2.2298 2.2417 2.1163 2.1163 1.7363 1.2766 0.9776
0.9776 0.9791 0.7595 0.7595 0.5572 0.5572 0.5959 0.5959 0.5915 0.4652
0.4652 0.1239 0.1651 0.1682 0.1748 0.1802 0.1827 0.3750 0.3566 0.3566
0.3346 0.2240 0.3158 0.3076 0.2967 0.2785 0.2708 0.2472 0.2446 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.69928075
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399759.82606616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31145377
PAW double counting = 62059.97489339 -60439.54582969
entropy T*S EENTRO = 0.00234470
eigenvalues EBANDS = -2630.88041270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42633044 eV
energy without entropy = -417.42867514 energy(sigma->0) = -417.42711201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7694
total energy-change (2. order) : 0.9292750E-03 (-0.5317130E-05)
number of electron 674.0000015 magnetization -0.0035815
augmentation part 200.1665378 magnetization 0.0008740
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.185030 electrons x Angstroem
Tr[quadrupol] -14400.328977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001002 eV
added-field ion interaction 17.706403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34479E-02 rms(broyden)= 0.34476E-02
rms(prec ) = 0.46376E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
14.3178 9.2856 2.3283 2.3283 2.2691 2.2691 1.9369 1.9369 1.3595 0.9789
0.9789 0.9993 0.7622 0.7129 0.7129 0.6077 0.6077 0.5957 0.5957 0.5393
0.4758 0.1186 0.3880 0.3880 0.3670 0.1650 0.1677 0.1747 0.1829 0.1804
0.2247 0.3337 0.3220 0.3112 0.3112 0.2967 0.2785 0.2708 0.2471 0.2443
0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.35758343
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399761.18002540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31862169
PAW double counting = 62060.03957251 -60439.61291382
entropy T*S EENTRO = 0.00233048
eigenvalues EBANDS = -2629.18857556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42540117 eV
energy without entropy = -417.42773164 energy(sigma->0) = -417.42617799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7364
total energy-change (2. order) :-0.1775409E-02 (-0.2730697E-05)
number of electron 674.0000015 magnetization 0.0118864
augmentation part 200.1674331 magnetization 0.0134831
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.184530 electrons x Angstroem
Tr[quadrupol] -14400.301099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000996 eV
added-field ion interaction 17.108009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18224E-02 rms(broyden)= 0.18221E-02
rms(prec ) = 0.22106E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2719
14.5662 9.7650 2.4072 2.4072 2.2848 2.2848 1.9318 1.9318 1.4571 0.9752
0.9752 1.0459 0.9023 0.7627 0.7627 0.5592 0.5592 0.5942 0.5942 0.5770
0.4463 0.4463 0.1190 0.4068 0.3750 0.1650 0.1677 0.1747 0.1831 0.1804
0.3499 0.2247 0.3333 0.3176 0.3068 0.2978 0.2978 0.2810 0.2704 0.2469
0.2443 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.75919516
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399761.27358327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31625274
PAW double counting = 62059.94983083 -60439.52521530
entropy T*S EENTRO = 0.00234384
eigenvalues EBANDS = -2628.49400608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42717658 eV
energy without entropy = -417.42952042 energy(sigma->0) = -417.42795786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7222
total energy-change (2. order) :-0.7792318E-03 (-0.2037348E-05)
number of electron 674.0000015 magnetization 0.0193537
augmentation part 200.1677688 magnetization 0.0174797
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.184808 electrons x Angstroem
Tr[quadrupol] -14400.278424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000999 eV
added-field ion interaction 16.582400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14837E-02 rms(broyden)= 0.14833E-02
rms(prec ) = 0.19240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2746
14.5514 10.0304 2.3995 2.3995 2.4693 2.1754 2.1754 2.0607 1.5294 0.9981
0.9981 1.0429 1.0009 0.7927 0.7927 0.5412 0.5412 0.6501 0.5956 0.5956
0.4914 0.4914 0.1113 0.3974 0.3834 0.1652 0.1677 0.1745 0.1841 0.1805
0.3586 0.2197 0.3314 0.3314 0.3177 0.3075 0.2992 0.2899 0.2699 0.2629
0.2423 0.2442 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.23358367
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399761.44868090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31641176
PAW double counting = 62060.19561886 -60439.77208596
entropy T*S EENTRO = 0.00234447
eigenvalues EBANDS = -2627.79315320
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42795581 eV
energy without entropy = -417.43030028 energy(sigma->0) = -417.42873730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6810
total energy-change (2. order) :-0.4415562E-03 (-0.1119818E-05)
number of electron 674.0000015 magnetization 0.0192053
augmentation part 200.1676330 magnetization 0.0157063
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.185043 electrons x Angstroem
Tr[quadrupol] -14400.277216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001002 eV
added-field ion interaction 16.603505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15650E-02 rms(broyden)= 0.15648E-02
rms(prec ) = 0.20395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2756
14.5426 10.3146 2.3405 2.3405 2.5794 2.3656 2.3656 2.0391 1.5140 1.0293
1.0293 1.0746 1.0746 0.7889 0.7889 0.7149 0.5593 0.5593 0.5965 0.5965
0.5309 0.4656 0.4656 0.1116 0.3898 0.3898 0.1652 0.1676 0.1748 0.1838
0.1804 0.3557 0.2194 0.3326 0.3178 0.3090 0.3090 0.2992 0.2877 0.2698
0.2536 0.2423 0.2445 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.25468567
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399761.51534865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31721869
PAW double counting = 62060.37728975 -60439.95274684
entropy T*S EENTRO = 0.00234194
eigenvalues EBANDS = -2627.74984344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42839736 eV
energy without entropy = -417.43073930 energy(sigma->0) = -417.42917801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5728
total energy-change (2. order) :-0.3342096E-03 (-0.6099523E-06)
number of electron 674.0000015 magnetization 0.0163638
augmentation part 200.1674591 magnetization 0.0126501
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.185637 electrons x Angstroem
Tr[quadrupol] -14400.242007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001008 eV
added-field ion interaction 16.102881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12334E-02 rms(broyden)= 0.12331E-02
rms(prec ) = 0.15060E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0810
11.3274 4.3553 2.8986 2.2836 1.8065 1.8065 2.0469 1.3833 1.3833 1.1697
1.1697 1.1004 0.8513 0.6810 0.6810 0.6636 0.6636 0.5930 0.5145 0.4525
0.4525 0.1152 0.4146 0.3708 0.1647 0.1674 0.1758 0.1807 0.3479 0.3301
0.3212 0.2226 0.3054 0.2803 0.2803 0.2908 0.2573 0.2464 0.2436 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.75405553
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399761.44840734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31753862
PAW double counting = 62060.43603061 -60440.00992764
entropy T*S EENTRO = 0.00233318
eigenvalues EBANDS = -2627.31836004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42873157 eV
energy without entropy = -417.43106475 energy(sigma->0) = -417.42950930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5572
total energy-change (2. order) :-0.3639141E-03 (-0.5132734E-06)
number of electron 674.0000015 magnetization 0.0088926
augmentation part 200.1674154 magnetization 0.0053473
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.186011 electrons x Angstroem
Tr[quadrupol] -14400.207722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001012 eV
added-field ion interaction 15.580340 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95714E-03 rms(broyden)= 0.95681E-03
rms(prec ) = 0.11904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0903
11.6701 4.5010 2.9171 1.8832 1.8832 2.2842 2.0722 1.4995 1.4995 1.1682
1.1682 1.1039 0.9058 0.6700 0.6700 0.6993 0.6390 0.5913 0.4464 0.4464
0.5316 0.4942 0.1155 0.4129 0.1649 0.1676 0.1759 0.1807 0.3679 0.3482
0.3292 0.3261 0.2229 0.3065 0.2984 0.2789 0.2757 0.2562 0.2463 0.2435
0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.23151041
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399761.36546971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31738614
PAW double counting = 62060.37881105 -60439.95149188
entropy T*S EENTRO = 0.00233728
eigenvalues EBANDS = -2626.88018428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42909549 eV
energy without entropy = -417.43143277 energy(sigma->0) = -417.42987458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5071
total energy-change (2. order) :-0.1641808E-03 (-0.2889395E-06)
number of electron 674.0000015 magnetization 0.0001637
augmentation part 200.1675232 magnetization -0.0019892
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.185982 electrons x Angstroem
Tr[quadrupol] -14400.203829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001012 eV
added-field ion interaction 15.577941 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43451E-03 rms(broyden)= 0.43378E-03
rms(prec ) = 0.50736E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1024
11.9577 4.6246 2.8692 1.9953 1.9953 2.1923 2.1923 1.6543 1.6543 1.1968
1.1968 1.1136 0.9651 0.6715 0.6715 0.6986 0.6714 0.6714 0.5856 0.5164
0.4441 0.4441 0.1118 0.4311 0.1651 0.1676 0.1759 0.1807 0.3766 0.3648
0.3480 0.2204 0.3259 0.3143 0.3027 0.2981 0.2761 0.2761 0.2557 0.2457
0.2418 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.22911118
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399761.28884281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31698489
PAW double counting = 62060.27982391 -60439.85227434
entropy T*S EENTRO = 0.00233702
eigenvalues EBANDS = -2626.95440502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42925967 eV
energy without entropy = -417.43159668 energy(sigma->0) = -417.43003867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5364
total energy-change (2. order) :-0.8470276E-04 (-0.2800250E-06)
number of electron 674.0000015 magnetization 0.0055382
augmentation part 200.1676096 magnetization 0.0050956
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.185971 electrons x Angstroem
Tr[quadrupol] -14400.199654
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001012 eV
added-field ion interaction 15.576999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46237E-03 rms(broyden)= 0.46168E-03
rms(prec ) = 0.59530E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0886
11.8654 4.0352 2.2147 2.2147 2.5701 2.5701 2.1686 1.6230 1.6230 1.2192
1.2192 1.2416 1.0339 0.8246 0.7044 0.7044 0.6740 0.6740 0.5880 0.4668
0.4668 0.5029 0.1003 0.4146 0.4146 0.3739 0.1654 0.1675 0.1760 0.1806
0.3502 0.2087 0.3278 0.3138 0.2983 0.2893 0.2893 0.2788 0.2734 0.2550
0.2455 0.2401 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.22816936
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399761.20855488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31664853
PAW double counting = 62060.21424274 -60439.78664122
entropy T*S EENTRO = 0.00233918
eigenvalues EBANDS = -2627.03355358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42934437 eV
energy without entropy = -417.43168355 energy(sigma->0) = -417.43012410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2961
total energy-change (2. order) :-0.3004702E-04 (-0.6020280E-07)
number of electron 674.0000015 magnetization 0.0040954
augmentation part 200.1675832 magnetization 0.0024002
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.185869 electrons x Angstroem
Tr[quadrupol] -14400.202102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001011 eV
added-field ion interaction 15.568473 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25113E-03 rms(broyden)= 0.24990E-03
rms(prec ) = 0.26763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0874
11.9762 3.4733 3.4733 2.5148 2.1277 2.1277 2.1782 1.7567 1.7567 1.2963
1.1013 1.1013 0.9617 0.9617 0.8031 0.7250 0.7250 0.6409 0.6021 0.4618
0.4618 0.5358 0.5072 0.1006 0.4210 0.3881 0.1655 0.1676 0.1757 0.1807
0.3519 0.3451 0.3193 0.3193 0.2121 0.3203 0.2995 0.2794 0.2794 0.2525
0.2457 0.2392 0.2418 0.2702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.21964429
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399761.27790864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31684681
PAW double counting = 62060.29768701 -60439.87061641
entropy T*S EENTRO = 0.00233720
eigenvalues EBANDS = -2626.95537018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42937442 eV
energy without entropy = -417.43171162 energy(sigma->0) = -417.43015349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2795
total energy-change (2. order) :-0.1601596E-04 (-0.2747844E-07)
number of electron 674.0000015 magnetization 0.0003323
augmentation part 200.1675746 magnetization -0.0010150
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.185594 electrons x Angstroem
Tr[quadrupol] -14400.205277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001008 eV
added-field ion interaction 15.545398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20907E-03 rms(broyden)= 0.20761E-03
rms(prec ) = 0.22080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2363
13.0579 8.4387 2.7032 2.7032 2.3138 1.9791 1.5358 1.3437 1.1564 1.1564
1.2089 0.9853 0.7074 0.7074 0.7571 0.7571 0.6440 0.6440 0.6608 0.0893
0.4799 0.4799 0.1657 0.1673 0.1807 0.3841 0.3656 0.3656 0.2086 0.3416
0.3346 0.3163 0.3031 0.2883 0.2708 0.2674 0.2378 0.2415 0.2512 0.2512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.19657239
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399761.35559606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31699563
PAW double counting = 62060.25954108 -60439.83256329
entropy T*S EENTRO = 0.00233743
eigenvalues EBANDS = -2626.85468312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42939043 eV
energy without entropy = -417.43172786 energy(sigma->0) = -417.43016958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3494
total energy-change (2. order) :-0.5789982E-05 (-0.5797684E-07)
number of electron 674.0000015 magnetization 0.0003323
augmentation part 200.1675746 magnetization -0.0010150
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.185888 electrons x Angstroem
Tr[quadrupol] -14399.874295
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001011 eV
added-field ion interaction 8.914607 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.56577805
Ewald energy TEWEN = 349923.88737219
-Hartree energ DENC = -399761.47860907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31724350
PAW double counting = 62060.18710177 -60439.76022344
entropy T*S EENTRO = 0.00233974
eigenvalues EBANDS = -2620.10103228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42939622 eV
energy without entropy = -417.43173597 energy(sigma->0) = -417.43017614
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.9935 2 -73.9923 3 -73.9946 4 -73.9902 5 -73.9877
6 -73.9725 7 -73.9905 8 -73.9876 9 -73.9740 10 -73.9882
11 -73.9907 12 -73.9896 13 -73.9735 14 -73.9875 15 -73.9877
16 -73.9715 17 -74.5017 18 -74.4943 19 -74.5028 20 -74.4872
21 -74.5000 22 -74.4880 23 -74.4957 24 -74.4663 25 -74.5005
26 -74.5033 27 -74.4887 28 -74.4727 29 -74.5153 30 -74.5101
31 -74.4686 32 -74.5109 33 -74.4725 34 -74.4648 35 -74.4857
36 -74.4755 37 -74.4726 38 -74.4782 39 -74.4788 40 -74.4724
41 -74.4728 42 -74.4817 43 -74.4789 44 -74.4779 45 -74.4760
46 -74.4820 47 -74.4779 48 -74.4700 49 -74.0133 50 -73.9463
51 -74.2836 52 -73.9541 53 -73.9483 54 -73.9688 55 -73.9431
56 -73.9841 57 -73.9478 58 -73.9486 59 -73.9647 60 -73.9784
61 -73.9779 62 -73.9622 63 -73.9851 64 -73.9773 65 -41.4350
66 -41.2097 67 -40.0353 68 -40.7898 69 -78.0674 70 -77.2986
71 -75.8196 72 -76.0472 73 -94.2534
E-fermi : -0.3077 XC(G=0): -5.1703 alpha+bet : -5.3706
Fermi energy: -0.3076926183
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0549 1.00000
2 -22.4667 1.00000
3 -21.6465 1.00000
4 -20.3911 1.00000
5 -10.3863 1.00000
6 -10.1216 1.00000
7 -9.9338 1.00000
8 -9.6814 1.00000
9 -8.5762 1.00000
10 -8.1036 1.00000
11 -8.0983 1.00000
12 -8.0979 1.00000
13 -8.0948 1.00000
14 -8.0878 1.00000
15 -8.0872 1.00000
16 -7.6910 1.00000
17 -7.4463 1.00000
18 -7.4012 1.00000
19 -7.1878 1.00000
20 -7.1637 1.00000
21 -7.1596 1.00000
22 -7.0953 1.00000
23 -7.0209 1.00000
24 -7.0173 1.00000
25 -7.0164 1.00000
26 -7.0067 1.00000
27 -7.0046 1.00000
28 -7.0034 1.00000
29 -7.0016 1.00000
30 -7.0002 1.00000
31 -6.8274 1.00000
32 -6.5590 1.00000
33 -6.5556 1.00000
34 -6.5482 1.00000
35 -6.2651 1.00000
36 -6.2567 1.00000
37 -6.2559 1.00000
38 -6.2534 1.00000
39 -6.2525 1.00000
40 -6.2512 1.00000
41 -6.2503 1.00000
42 -6.2466 1.00000
43 -6.2464 1.00000
44 -6.2450 1.00000
45 -6.2438 1.00000
46 -6.2422 1.00000
47 -6.2395 1.00000
48 -6.2393 1.00000
49 -6.2354 1.00000
50 -6.1669 1.00000
51 -6.1528 1.00000
52 -6.1508 1.00000
53 -6.1330 1.00000
54 -6.1053 1.00000
55 -6.0972 1.00000
56 -6.0938 1.00000
57 -6.0904 1.00000
58 -6.0870 1.00000
59 -6.0838 1.00000
60 -6.0532 1.00000
61 -5.9315 1.00000
62 -5.8949 1.00000
63 -5.8910 1.00000
64 -5.8897 1.00000
65 -5.8847 1.00000
66 -5.8768 1.00000
67 -5.8043 1.00000
68 -5.7725 1.00000
69 -5.7690 1.00000
70 -5.7657 1.00000
71 -5.7635 1.00000
72 -5.7622 1.00000
73 -5.7142 1.00000
74 -5.4251 1.00000
75 -5.4176 1.00000
76 -5.4152 1.00000
77 -5.4138 1.00000
78 -5.4125 1.00000
79 -5.4100 1.00000
80 -5.3503 1.00000
81 -5.3280 1.00000
82 -5.3231 1.00000
83 -5.2693 1.00000
84 -5.2618 1.00000
85 -5.2583 1.00000
86 -5.2582 1.00000
87 -5.2574 1.00000
88 -5.2372 1.00000
89 -5.2229 1.00000
90 -5.2220 1.00000
91 -5.2181 1.00000
92 -5.2151 1.00000
93 -5.2105 1.00000
94 -5.2076 1.00000
95 -4.9420 1.00000
96 -4.8249 1.00000
97 -4.8128 1.00000
98 -4.8100 1.00000
99 -4.8060 1.00000
100 -4.8009 1.00000
101 -4.7779 1.00000
102 -4.7588 1.00000
103 -4.7577 1.00000
104 -4.7525 1.00000
105 -4.7507 1.00000
106 -4.7477 1.00000
107 -4.7469 1.00000
108 -4.7447 1.00000
109 -4.7407 1.00000
110 -4.7404 1.00000
111 -4.7371 1.00000
112 -4.7320 1.00000
113 -4.6918 1.00000
114 -4.6128 1.00000
115 -4.6077 1.00000
116 -4.6039 1.00000
117 -4.6011 1.00000
118 -4.5997 1.00000
119 -4.5352 1.00000
120 -4.3391 1.00000
121 -4.3289 1.00000
122 -4.3224 1.00000
123 -4.3187 1.00000
124 -4.3130 1.00000
125 -4.3109 1.00000
126 -4.3073 1.00000
127 -4.3044 1.00000
128 -4.2985 1.00000
129 -4.2429 1.00000
130 -4.2204 1.00000
131 -4.2146 1.00000
132 -4.2004 1.00000
133 -4.1688 1.00000
134 -4.1635 1.00000
135 -4.1540 1.00000
136 -4.1521 1.00000
137 -4.1486 1.00000
138 -4.1472 1.00000
139 -4.1171 1.00000
140 -4.0125 1.00000
141 -4.0048 1.00000
142 -4.0003 1.00000
143 -3.9976 1.00000
144 -3.9953 1.00000
145 -3.9908 1.00000
146 -3.9869 1.00000
147 -3.9831 1.00000
148 -3.9670 1.00000
149 -3.8794 1.00000
150 -3.8774 1.00000
151 -3.7798 1.00000
152 -3.7760 1.00000
153 -3.7719 1.00000
154 -3.7699 1.00000
155 -3.7654 1.00000
156 -3.7493 1.00000
157 -3.6971 1.00000
158 -3.6900 1.00000
159 -3.6864 1.00000
160 -3.5408 1.00000
161 -3.5258 1.00000
162 -3.5251 1.00000
163 -3.5226 1.00000
164 -3.5202 1.00000
165 -3.5115 1.00000
166 -3.4480 1.00000
167 -3.4357 1.00000
168 -3.4284 1.00000
169 -3.4261 1.00000
170 -3.4162 1.00000
171 -3.4109 1.00000
172 -3.4066 1.00000
173 -3.4046 1.00000
174 -3.3612 1.00000
175 -3.3579 1.00000
176 -3.3463 1.00000
177 -3.3386 1.00000
178 -3.3343 1.00000
179 -3.3324 1.00000
180 -3.3298 1.00000
181 -3.3289 1.00000
182 -3.3263 1.00000
183 -3.3243 1.00000
184 -3.3236 1.00000
185 -3.3230 1.00000
186 -3.3203 1.00000
187 -3.3161 1.00000
188 -3.3138 1.00000
189 -3.3090 1.00000
190 -3.3089 1.00000
191 -3.3059 1.00000
192 -3.3033 1.00000
193 -3.2890 1.00000
194 -3.2069 1.00000
195 -3.1903 1.00000
196 -3.1884 1.00000
197 -3.1818 1.00000
198 -3.1773 1.00000
199 -3.1763 1.00000
200 -3.1656 1.00000
201 -3.1296 1.00000
202 -3.1283 1.00000
203 -3.1182 1.00000
204 -3.1112 1.00000
205 -3.1068 1.00000
206 -3.0796 1.00000
207 -3.0728 1.00000
208 -3.0331 1.00000
209 -3.0308 1.00000
210 -3.0255 1.00000
211 -3.0057 1.00000
212 -3.0040 1.00000
213 -3.0001 1.00000
214 -2.9842 1.00000
215 -2.9616 1.00000
216 -2.9119 1.00000
217 -2.6895 1.00000
218 -2.6286 1.00000
219 -2.6237 1.00000
220 -2.6216 1.00000
221 -2.6208 1.00000
222 -2.6178 1.00000
223 -2.6117 1.00000
224 -2.5463 1.00000
225 -2.5446 1.00000
226 -2.5418 1.00000
227 -2.5396 1.00000
228 -2.5389 1.00000
229 -2.5355 1.00000
230 -2.5122 1.00000
231 -2.5085 1.00000
232 -2.5038 1.00000
233 -2.4392 1.00000
234 -2.4297 1.00000
235 -2.4048 1.00000
236 -2.3595 1.00000
237 -2.3550 1.00000
238 -2.3485 1.00000
239 -2.3473 1.00000
240 -2.3447 1.00000
241 -2.3345 1.00000
242 -2.2679 1.00000
243 -2.2519 1.00000
244 -2.2474 1.00000
245 -2.2433 1.00000
246 -2.2406 1.00000
247 -2.1483 1.00000
248 -1.9822 1.00000
249 -1.9748 1.00000
250 -1.9717 1.00000
251 -1.9529 1.00000
252 -1.9520 1.00000
253 -1.9503 1.00000
254 -1.9084 1.00000
255 -1.8934 1.00000
256 -1.8881 1.00000
257 -1.8770 1.00000
258 -1.8639 1.00000
259 -1.8601 1.00000
260 -1.8586 1.00000
261 -1.8574 1.00000
262 -1.8307 1.00000
263 -1.8282 1.00000
264 -1.8270 1.00000
265 -1.8246 1.00000
266 -1.8227 1.00000
267 -1.8184 1.00000
268 -1.7758 1.00000
269 -1.6785 1.00000
270 -1.6705 1.00000
271 -1.6691 1.00000
272 -1.6552 1.00000
273 -1.6390 1.00000
274 -1.6371 1.00000
275 -1.5982 1.00000
276 -1.5882 1.00000
277 -1.5826 1.00000
278 -1.5790 1.00000
279 -1.5631 1.00000
280 -1.5452 1.00000
281 -1.5347 1.00000
282 -1.5289 1.00000
283 -1.5247 1.00000
284 -1.5206 1.00000
285 -1.5191 1.00000
286 -1.5121 1.00000
287 -1.4994 1.00000
288 -1.3878 1.00000
289 -1.3874 1.00000
290 -1.3739 1.00000
291 -1.3716 1.00000
292 -1.3677 1.00000
293 -1.3661 1.00000
294 -1.3437 1.00000
295 -1.2734 1.00000
296 -1.2692 1.00000
297 -1.2571 1.00000
298 -1.0794 1.00000
299 -1.0741 1.00000
300 -1.0495 1.00000
301 -0.8799 1.00000
302 -0.8712 1.00000
303 -0.8502 1.00000
304 -0.8445 1.00000
305 -0.8420 1.00000
306 -0.8385 1.00000
307 -0.7944 1.00000
308 -0.7920 1.00000
309 -0.7622 1.00000
310 -0.6544 1.00000
311 -0.6481 1.00000
312 -0.6442 1.00000
313 -0.6387 1.00000
314 -0.6361 1.00000
315 -0.5710 1.00000
316 -0.5416 1.00000
317 -0.5320 1.00000
318 -0.4705 1.00002
319 -0.4466 1.00031
320 -0.4445 1.00038
321 -0.4371 1.00078
322 -0.3398 0.93825
323 -0.3296 0.83415
324 -0.2854 0.16141
325 -0.2824 0.12639
326 -0.2684 0.01384
327 -0.2671 0.00692
328 -0.2657 0.00048
329 -0.2633 -0.00926
330 -0.2632 -0.00952
331 -0.2597 -0.02049
332 -0.2570 -0.02647
333 -0.2566 -0.02731
334 -0.2550 -0.02984
335 -0.2363 -0.03072
336 -0.2203 -0.01654
337 -0.2175 -0.01428
338 -0.2148 -0.01234
339 -0.0657 -0.00000
340 -0.0612 -0.00000
341 -0.0493 -0.00000
342 -0.0417 -0.00000
343 -0.0393 -0.00000
344 -0.0364 -0.00000
345 -0.0328 -0.00000
346 -0.0325 -0.00000
347 -0.0152 -0.00000
348 -0.0137 -0.00000
349 -0.0094 -0.00000
350 -0.0059 -0.00000
351 -0.0033 -0.00000
352 -0.0007 -0.00000
353 0.1323 -0.00000
354 0.2567 -0.00000
355 0.2595 -0.00000
356 0.2651 -0.00000
357 0.2846 -0.00000
358 0.2859 -0.00000
359 0.2951 -0.00000
360 0.3949 -0.00000
361 0.6296 -0.00000
362 0.6337 -0.00000
363 0.6860 -0.00000
364 1.7442 0.00000
365 1.7457 0.00000
366 1.7475 0.00000
367 1.7498 0.00000
368 1.7511 0.00000
369 1.7515 0.00000
370 1.9299 0.00000
371 2.0303 0.00000
372 2.0567 0.00000
373 2.0675 0.00000
374 2.0811 0.00000
375 2.0847 0.00000
376 2.0926 0.00000
377 2.0985 0.00000
378 2.1764 0.00000
379 2.2590 0.00000
380 2.2665 0.00000
381 2.2729 0.00000
382 2.2829 0.00000
383 2.2894 0.00000
384 2.3018 0.00000
385 2.3439 0.00000
386 2.4181 0.00000
387 2.4275 0.00000
388 2.4610 0.00000
389 2.7615 0.00000
390 2.7680 0.00000
391 2.7740 0.00000
392 3.3698 0.00000
393 3.3936 0.00000
394 3.3981 0.00000
395 3.4058 0.00000
396 3.4210 0.00000
397 3.5060 0.00000
398 4.0959 0.00000
399 4.1974 0.00000
400 4.2758 0.00000
401 4.3757 0.00000
402 4.4004 0.00000
403 4.4683 0.00000
404 4.6727 0.00000
405 5.1371 0.00000
406 5.1961 0.00000
407 5.2196 0.00000
408 5.2350 0.00000
409 5.2613 0.00000
410 5.2769 0.00000
411 5.2867 0.00000
412 5.3578 0.00000
413 5.4670 0.00000
414 5.6146 0.00000
415 5.6523 0.00000
416 5.7159 0.00000
417 5.7560 0.00000
418 5.7864 0.00000
419 5.8117 0.00000
420 5.9382 0.00000
421 5.9706 0.00000
422 6.0608 0.00000
423 6.0942 0.00000
424 6.2210 0.00000
425 6.2661 0.00000
426 6.3059 0.00000
427 6.3340 0.00000
428 6.3742 0.00000
429 6.4036 0.00000
430 6.5439 0.00000
431 6.7155 0.00000
432 6.8069 0.00000
433 6.8227 0.00000
434 6.8725 0.00000
435 6.8961 0.00000
436 6.9548 0.00000
437 7.0378 0.00000
438 7.0631 0.00000
439 7.0721 0.00000
440 7.0808 0.00000
441 7.1810 0.00000
442 7.2580 0.00000
443 7.2890 0.00000
444 7.3580 0.00000
445 7.4014 0.00000
446 7.4507 0.00000
447 7.4931 0.00000
448 7.5392 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.0548 1.00000
2 -22.4665 1.00000
3 -21.6463 1.00000
4 -20.3910 1.00000
5 -10.3860 1.00000
6 -10.1215 1.00000
7 -9.6944 1.00000
8 -9.6772 1.00000
9 -9.0107 1.00000
10 -8.4032 1.00000
11 -8.3997 1.00000
12 -8.3367 1.00000
13 -7.7395 1.00000
14 -7.6480 1.00000
15 -7.5113 1.00000
16 -7.5086 1.00000
17 -7.3805 1.00000
18 -7.2090 1.00000
19 -7.1967 1.00000
20 -7.1748 1.00000
21 -7.1687 1.00000
22 -7.1650 1.00000
23 -7.0116 1.00000
24 -6.9928 1.00000
25 -6.9396 1.00000
26 -6.9049 1.00000
27 -6.8341 1.00000
28 -6.8302 1.00000
29 -6.7896 1.00000
30 -6.7697 1.00000
31 -6.7619 1.00000
32 -6.6662 1.00000
33 -6.6545 1.00000
34 -6.6230 1.00000
35 -6.5530 1.00000
36 -6.5479 1.00000
37 -6.5327 1.00000
38 -6.4444 1.00000
39 -6.4323 1.00000
40 -6.4284 1.00000
41 -6.4092 1.00000
42 -6.4041 1.00000
43 -6.3040 1.00000
44 -6.2979 1.00000
45 -6.2811 1.00000
46 -6.2443 1.00000
47 -6.1896 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.67028
E6 (eV) : -19.9031
E8 (eV) : -17.7672
% E8 : 47.17
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385519.86576384756.24466************ -200.46338 340.24536 153.78804
Hartree395667.73488395073.01828************ -75.75729 225.99459 184.69839
E(xc) -2991.43999 -2992.18158 -3010.87175 -0.50580 0.42599 -0.19343
Local ************************799154.81584 248.47672 -558.76224 -348.97295
n-local 311.29312 310.47476 248.84321 -0.49284 0.70238 -0.92883
augment 3336.14410 3337.42907 3449.15547 1.36590 -0.88717 0.64327
Kinetic 9857.05379 9863.47910 10170.08689 27.47861 -7.56112 11.88756
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64030 -39.57626 -26.57067 -0.00036 -0.01924 -0.03416
-------------------------------------------------------------------------------------
Total -63.86259 -63.57359 7.32439 0.10156 0.13855 0.88791
in kB -33.08446 -32.93474 3.79445 0.05261 0.07178 0.45999
external pressure = -20.74 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.669E+00 0.337E+00 0.287E+04 -.638E+00 -.331E+00 -.287E+04 -.235E-01 -.816E-02 -.116E+01 -.171E-02 -.159E-02 0.128E-01
0.809E+00 0.132E+00 0.287E+04 -.808E+00 -.127E+00 -.287E+04 -.375E-02 -.292E-02 -.108E+01 -.896E-03 -.181E-03 0.127E-01
0.478E+00 -.161E+00 0.105E+04 -.480E+00 0.143E+00 -.105E+04 0.699E-03 -.528E-02 -.286E+00 -.110E-02 0.164E-03 0.424E-01
-.174E+01 -.504E+00 0.105E+04 0.176E+01 0.508E+00 -.105E+04 -.806E-02 -.171E-02 -.270E+00 0.236E-04 0.643E-03 0.433E-01
-.182E+01 -.136E+01 0.105E+04 0.181E+01 0.136E+01 -.105E+04 0.844E-02 -.154E-01 -.233E+00 0.733E-04 0.968E-03 0.426E-01
0.255E+01 0.142E+00 0.105E+04 -.254E+01 -.154E+00 -.105E+04 0.334E-01 -.239E-01 -.160E+00 -.711E-03 0.866E-04 0.425E-01
0.261E+00 0.197E+01 0.105E+04 -.290E+00 -.195E+01 -.105E+04 0.160E-01 -.237E-01 -.280E+00 -.137E-02 -.133E-02 0.425E-01
0.300E+01 0.212E+01 0.105E+04 -.301E+01 -.210E+01 -.105E+04 -.102E-01 0.980E-02 -.177E+00 -.978E-03 -.132E-02 0.427E-01
0.820E-01 -.297E+00 0.105E+04 -.665E-01 0.332E+00 -.105E+04 0.121E-02 -.324E-01 -.278E+00 -.189E-03 -.431E-03 0.427E-01
-.119E+01 -.133E+00 0.105E+04 0.126E+01 0.183E+00 -.105E+04 0.142E-02 -.140E-01 -.272E+00 0.900E-05 -.122E-02 0.435E-01
-.268E+01 -.864E+00 0.106E+04 0.267E+01 0.889E+00 -.106E+04 0.168E-01 -.184E-01 -.291E+00 0.576E-03 0.130E-02 0.441E-01
-.676E+00 -.316E+01 0.106E+04 0.680E+00 0.314E+01 -.106E+04 0.579E-02 0.127E-01 -.302E+00 0.735E-03 0.118E-02 0.432E-01
0.180E+01 -.696E+00 0.106E+04 -.183E+01 0.685E+00 -.106E+04 -.180E-01 -.173E-01 -.186E+00 0.111E-03 0.760E-03 0.433E-01
0.188E+01 -.513E+00 0.105E+04 -.189E+01 0.460E+00 -.105E+04 0.553E-02 -.133E-01 -.282E+00 0.294E-03 0.527E-03 0.427E-01
-.283E+01 0.189E+01 0.105E+04 0.282E+01 -.187E+01 -.105E+04 0.254E-01 -.329E-01 -.310E+00 0.138E-02 -.240E-04 0.445E-01
-.325E+00 0.150E+01 0.105E+04 0.320E+00 -.148E+01 -.105E+04 0.166E-01 -.132E-01 -.284E+00 0.457E-04 -.978E-03 0.434E-01
0.778E+00 0.248E+01 0.106E+04 -.842E+00 -.244E+01 -.106E+04 0.987E-02 -.130E-01 -.287E+00 -.413E-03 -.282E-03 0.440E-01
-.176E+00 -.115E+01 0.105E+04 0.188E+00 0.117E+01 -.105E+04 -.910E-02 -.456E-02 -.290E+00 0.151E-02 -.287E-04 0.436E-01
0.158E+01 0.121E+02 -.759E+03 -.180E+01 -.120E+02 0.759E+03 0.228E+00 -.118E+00 0.134E+00 0.125E-03 -.151E-03 0.425E-01
0.111E+02 -.120E+02 -.772E+03 -.111E+02 0.118E+02 0.772E+03 0.237E-02 0.184E+00 0.201E+00 0.206E-03 0.341E-03 0.424E-01
0.153E+02 0.781E+01 -.786E+03 -.150E+02 -.765E+01 0.786E+03 -.268E+00 -.163E+00 0.738E-01 -.101E-02 -.103E-02 0.423E-01
0.593E+01 -.482E+01 -.779E+03 -.590E+01 0.482E+01 0.779E+03 -.256E-01 -.174E-02 0.451E+00 -.786E-03 -.161E-04 0.422E-01
-.213E+01 0.136E+02 -.775E+03 0.218E+01 -.136E+02 0.775E+03 -.469E-01 -.296E-01 0.538E+00 0.116E-03 -.329E-03 0.428E-01
-.652E+00 -.662E-01 -.788E+03 0.669E+00 0.661E-01 0.788E+03 -.997E-02 0.704E-02 0.472E+00 -.343E-03 -.537E-04 0.414E-01
0.407E+01 0.111E+02 -.777E+03 -.406E+01 -.110E+02 0.777E+03 -.353E-02 -.424E-02 0.448E+00 -.935E-03 -.661E-03 0.417E-01
0.472E+01 -.468E+01 -.781E+03 -.468E+01 0.467E+01 0.781E+03 -.450E-01 0.949E-02 0.535E+00 -.104E-03 0.341E-03 0.425E-01
-.105E+02 -.692E+01 -.779E+03 0.105E+02 0.692E+01 0.778E+03 0.945E-02 -.389E-02 0.460E+00 -.482E-04 -.497E-04 0.416E-01
-.126E+02 0.825E+01 -.757E+03 0.126E+02 -.832E+01 0.756E+03 0.131E-02 0.658E-01 0.548E+00 0.913E-03 0.715E-04 0.428E-01
-.638E+01 -.119E+02 -.751E+03 0.636E+01 0.119E+02 0.751E+03 0.199E-01 -.107E-01 0.424E+00 0.620E-03 0.570E-03 0.418E-01
-.330E+01 0.362E+01 -.778E+03 0.333E+01 -.365E+01 0.778E+03 -.339E-01 0.311E-01 0.540E+00 -.279E-04 -.798E-03 0.425E-01
-.510E+01 -.800E+01 -.784E+03 0.510E+01 0.799E+01 0.783E+03 -.823E-02 0.226E-01 0.462E+00 -.368E-03 0.555E-03 0.411E-01
0.192E+01 0.147E+01 -.783E+03 -.196E+01 -.143E+01 0.782E+03 0.359E-01 -.355E-01 0.530E+00 -.330E-03 -.157E-03 0.418E-01
0.981E+00 -.128E+02 -.774E+03 -.105E+01 0.129E+02 0.773E+03 0.624E-01 -.136E-01 0.552E+00 0.818E-03 0.105E-02 0.420E-01
-.394E+01 0.402E+01 -.791E+03 0.393E+01 -.403E+01 0.791E+03 0.136E-01 0.881E-02 0.386E+00 0.115E-02 0.344E-03 0.426E-01
-.386E+02 0.205E+02 -.243E+04 0.391E+02 -.206E+02 0.243E+04 -.515E+00 0.553E-01 0.822E+00 0.297E-03 -.401E-03 0.132E-01
0.437E+01 0.779E+02 -.256E+04 -.417E+01 -.782E+02 0.256E+04 -.205E+00 0.357E+00 0.974E+00 -.194E-04 -.392E-03 0.136E-01
0.585E+02 0.188E+02 -.244E+04 -.587E+02 -.189E+02 0.244E+04 0.104E+00 0.107E+00 0.200E+01 -.674E-03 -.314E-03 0.125E-01
-.314E+02 0.522E+02 -.260E+04 0.315E+02 -.522E+02 0.260E+04 -.184E-02 0.181E-01 0.693E+00 0.490E-03 -.355E-03 0.128E-01
0.105E+02 -.816E+02 -.253E+04 -.104E+02 0.820E+02 0.253E+04 -.194E+00 -.404E+00 0.808E+00 -.265E-03 0.508E-03 0.131E-01
0.486E+01 -.211E+02 -.263E+04 -.487E+01 0.211E+02 0.263E+04 0.156E-01 0.126E-01 0.925E+00 -.247E-04 0.517E-03 0.130E-01
0.422E+02 -.472E+02 -.259E+04 -.423E+02 0.475E+02 0.259E+04 0.144E+00 -.250E+00 0.733E+00 -.282E-03 0.164E-03 0.137E-01
0.145E+01 0.117E+02 -.263E+04 -.145E+01 -.118E+02 0.263E+04 -.632E-02 0.237E-01 0.941E+00 0.285E-03 0.148E-03 0.135E-01
0.322E+02 0.406E+02 -.260E+04 -.324E+02 -.409E+02 0.260E+04 0.205E+00 0.378E+00 0.120E+01 -.616E-03 0.678E-04 0.130E-01
0.357E+02 0.667E+01 -.260E+04 -.361E+02 -.665E+01 0.260E+04 0.391E+00 -.199E-01 0.106E+01 -.191E-03 -.501E-03 0.132E-01
-.611E+01 0.163E+02 -.263E+04 0.610E+01 -.163E+02 0.263E+04 0.469E-02 -.421E-02 0.973E+00 0.152E-03 0.274E-04 0.124E-01
-.521E+02 0.985E+01 -.258E+04 0.522E+02 -.984E+01 0.258E+04 -.541E-01 -.749E-02 0.826E+00 0.601E-03 -.731E-03 0.124E-01
-.546E+01 0.275E+01 -.263E+04 0.546E+01 -.282E+01 0.263E+04 -.212E-02 0.695E-01 0.982E+00 0.966E-04 0.422E-03 0.128E-01
-.435E+02 -.553E+02 -.257E+04 0.435E+02 0.553E+02 0.257E+04 -.497E-04 0.306E-01 0.563E+00 0.949E-04 0.138E-03 0.122E-01
-.783E+00 -.311E+02 -.262E+04 0.811E+00 0.310E+02 0.262E+04 -.259E-01 0.292E-01 0.952E+00 -.356E-03 0.847E-03 0.123E-01
-.105E+02 -.204E+02 -.262E+04 0.104E+02 0.204E+02 0.262E+04 0.376E-01 -.124E-02 0.976E+00 0.468E-03 -.125E-03 0.129E-01
-.450E+02 0.916E+02 -.271E+03 0.489E+02 -.989E+02 0.269E+03 -.372E+01 0.718E+01 0.151E+01 -.370E-04 -.618E-04 -.110E-02
-.459E+02 -.653E+02 -.247E+03 0.497E+02 0.711E+02 0.242E+03 -.363E+01 -.562E+01 0.452E+01 -.396E-04 -.556E-04 -.106E-02
-.354E+02 0.544E+00 -.315E+03 0.422E+02 -.118E+00 0.317E+03 -.690E+01 -.418E+00 -.196E+01 -.251E-03 -.554E-04 -.110E-02
0.563E+02 -.768E+02 -.326E+03 -.602E+02 0.840E+02 0.328E+03 0.387E+01 -.714E+01 -.170E+01 0.144E-04 -.181E-03 -.108E-02
0.634E+01 0.295E+02 -.167E+04 -.357E+02 -.228E+02 0.170E+04 0.288E+02 -.680E+01 -.252E+02 -.315E-03 -.371E-03 -.684E-02
0.140E+03 0.640E+02 -.186E+04 -.156E+03 -.101E+03 0.186E+04 0.163E+02 0.373E+02 0.582E+01 -.459E-03 -.120E-03 -.664E-02
-.323E+03 0.343E+02 -.144E+04 0.372E+03 -.375E+02 0.144E+04 -.484E+02 0.369E+01 0.700E+01 0.440E-04 -.279E-03 -.707E-02
0.135E+03 -.237E+03 -.143E+04 -.157E+03 0.277E+03 0.145E+04 0.222E+02 -.394E+02 -.208E+02 -.311E-03 -.221E-04 -.719E-02
0.964E+02 0.159E+03 -.145E+04 -.102E+03 -.169E+03 0.146E+04 0.546E+01 0.825E+01 -.174E+01 -.325E-03 -.384E-03 -.716E-02
-----------------------------------------------------------------------------------------------
-.139E+02 0.280E+01 0.313E+02 -.654E-12 0.313E-12 0.455E-12 0.139E+02 -.280E+01 -.330E+02 -.164E-02 -.147E-02 0.174E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08727 6.40136 29.04746 -0.007444 0.007236 -0.165562
9.70148 8.80160 29.04745 -0.001365 -0.004156 -0.168015
8.31572 6.40133 29.04758 0.005155 0.007495 -0.164127
6.92977 8.80166 29.04699 -0.002732 0.004320 -0.195370
12.47289 4.00074 29.04724 -0.007599 -0.002761 -0.154260
11.08672 1.60018 29.04672 -0.016962 -0.003218 -0.193583
9.70144 4.00087 29.04695 -0.001809 -0.002643 -0.192700
2.77192 1.60034 29.04726 -0.008363 0.001817 -0.158204
15.24494 8.80223 29.04698 -0.002900 0.018388 -0.187556
13.85902 6.40173 29.04733 -0.004814 0.011798 -0.155134
12.47324 8.80171 29.04693 0.000568 0.004772 -0.189639
5.54398 6.40161 29.04753 0.000454 0.011075 -0.155434
8.31613 1.60024 29.04683 0.013485 -0.004715 -0.193320
6.93013 4.00081 29.04749 0.007314 -0.000002 -0.156696
5.54425 1.60028 29.04733 0.005386 -0.004014 -0.156002
4.15807 4.00092 29.04680 -0.003939 0.002136 -0.173666
12.47296 7.20073 2.26786 -0.002519 -0.022656 0.117168
11.08762 4.80126 2.26771 0.014290 0.003188 0.110446
9.70148 7.20113 2.26892 0.003068 -0.008153 0.159481
2.77336 4.79981 2.27052 0.037276 -0.035796 0.218186
5.54341 0.00004 2.26771 -0.014457 -0.005847 0.112720
4.15746 2.40187 2.27004 -0.016693 0.034277 0.201603
2.77259 0.00017 2.26750 0.016480 0.001231 0.101562
1.38829 2.40157 2.26908 0.074363 0.034660 0.165403
8.31575 4.80142 2.26759 0.005433 0.007945 0.102348
6.93014 7.20122 2.26766 0.010587 -0.003585 0.109675
5.54239 4.80008 2.26977 -0.041239 -0.027460 0.180284
4.15794 7.19941 2.26851 -0.001435 -0.066242 0.135812
9.70189 2.39972 2.26764 0.019692 -0.020761 0.109731
8.31608 0.00051 2.26774 0.011526 0.006612 0.109191
6.92819 2.40114 2.26833 -0.054044 0.019016 0.129473
11.08708 0.00054 2.26752 0.003744 0.010632 0.096939
5.53421 3.19830 4.53484 0.006399 0.002352 0.043971
4.16016 5.58840 4.54083 0.003208 0.003534 0.050826
2.78524 3.20203 4.54871 -0.002802 -0.001951 0.046921
12.47388 5.59685 4.52284 0.000547 -0.002621 0.057700
6.93587 0.79651 4.51647 -0.000295 0.005129 0.052995
11.09175 7.99624 4.52062 0.006034 0.006636 0.046026
4.15941 0.79126 4.52034 0.000710 0.006075 0.058059
13.86430 7.99717 4.51567 0.001911 0.000963 0.052255
9.70307 5.59329 4.52409 0.000234 -0.009097 0.045386
8.32214 3.18932 4.51050 -0.006633 0.000614 0.054094
6.93420 5.60005 4.51705 -0.002203 -0.006983 0.056032
11.09230 3.19318 4.51619 -0.002536 -0.001809 0.056134
8.31612 7.99604 4.52208 -0.008515 0.005436 0.046272
1.38617 0.79746 4.51565 -0.001157 0.002286 0.050888
5.54235 8.00000 4.51354 -0.002429 -0.001034 0.052595
9.70402 0.79467 4.52701 0.001794 0.003975 0.043652
6.95784 3.98634 6.78263 -0.009598 0.006362 -0.003389
5.55699 1.56526 6.81282 -0.006499 0.015102 -0.000104
4.16039 3.98135 6.88199 0.004809 -0.002568 -0.106333
8.32344 1.58491 6.83319 -0.000348 0.003746 -0.009783
5.55956 6.40849 6.81138 -0.007335 -0.020628 0.006871
15.24880 8.79117 6.82637 0.003022 0.006167 -0.018827
13.85170 6.40474 6.81945 0.007476 -0.011948 -0.009207
12.47916 8.78771 6.82349 -0.003320 0.000319 -0.020020
2.76666 1.56642 6.81526 0.008586 0.015573 -0.001461
12.45522 3.99083 6.81937 0.015579 -0.001961 -0.009981
11.08961 1.58738 6.82587 -0.006449 -0.003343 -0.012944
9.70886 3.98804 6.82820 -0.005738 0.003266 -0.015246
9.70565 8.78242 6.82468 -0.004797 0.001068 -0.019608
8.32374 6.39094 6.83699 -0.005830 -0.006412 0.002960
6.93329 8.78821 6.82288 0.001820 -0.002364 -0.021453
11.08738 6.39084 6.82723 -0.001419 -0.001504 -0.020073
7.21865 3.38091 9.61324 0.145948 -0.065940 -0.084884
7.21820 4.89677 9.24271 0.226271 0.211771 -0.409459
5.17877 4.13929 9.39151 -0.140747 0.009554 -0.116810
3.78453 4.90224 9.32179 -0.048274 0.032151 0.043292
6.76372 4.22876 9.80226 -0.556452 -0.091931 -1.340320
4.21552 4.04917 9.11774 -0.162931 -0.043582 0.047852
8.47705 4.47384 11.73192 0.156624 0.451895 0.234573
6.44095 5.72087 12.51396 0.086686 0.684347 -0.293762
7.04013 4.53627 11.94395 0.268141 -1.177233 1.963559
-----------------------------------------------------------------------------------
total drift: 0.000897 0.000508 0.008917
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.0996715069 eV
energy without entropy= -455.1020112482 energy(sigma->0) = -455.10045142
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.217 7.203 7.796
2 0.376 0.217 7.203 7.796
3 0.376 0.217 7.203 7.796
4 0.376 0.217 7.204 7.797
5 0.376 0.216 7.204 7.796
6 0.376 0.216 7.206 7.798
7 0.376 0.217 7.204 7.797
8 0.376 0.216 7.204 7.796
9 0.376 0.216 7.206 7.798
10 0.376 0.216 7.204 7.796
11 0.376 0.216 7.204 7.797
12 0.376 0.217 7.204 7.796
13 0.376 0.216 7.206 7.798
14 0.376 0.217 7.204 7.796
15 0.376 0.217 7.204 7.796
16 0.377 0.216 7.204 7.797
17 0.367 0.276 7.198 7.842
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.841
20 0.366 0.275 7.198 7.839
21 0.367 0.276 7.198 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.276 7.199 7.842
24 0.366 0.275 7.202 7.843
25 0.367 0.277 7.199 7.842
26 0.367 0.277 7.198 7.842
27 0.366 0.275 7.199 7.840
28 0.366 0.275 7.202 7.843
29 0.367 0.277 7.197 7.841
30 0.367 0.277 7.197 7.841
31 0.366 0.275 7.202 7.844
32 0.367 0.277 7.197 7.841
33 0.366 0.274 7.197 7.836
34 0.365 0.272 7.197 7.834
35 0.366 0.273 7.194 7.832
36 0.365 0.273 7.198 7.836
37 0.366 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.366 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.199 7.835
42 0.367 0.274 7.198 7.839
43 0.366 0.274 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.199 7.838
48 0.366 0.273 7.199 7.838
49 0.378 0.223 7.215 7.816
50 0.375 0.213 7.210 7.798
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.204 7.795
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.791
60 0.376 0.217 7.201 7.794
61 0.376 0.215 7.200 7.792
62 0.377 0.217 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.615 0.351 2.116
66 1.147 0.632 0.349 2.129
67 1.137 0.719 0.335 2.190
68 1.169 0.624 0.350 2.142
69 0.148 0.644 0.000 0.792
70 0.147 0.640 0.000 0.787
71 0.154 0.625 0.000 0.780
72 0.155 0.624 0.000 0.779
73 0.525 0.693 0.116 1.333
--------------------------------------------------
tot 29.46 21.53 462.36 513.35
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 -0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 -0.000 0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 -0.000 0.000 0.000
13 0.000 -0.000 0.000 0.000
14 0.000 -0.000 0.000 0.000
15 0.000 -0.000 0.000 0.000
16 0.000 -0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 0.000 -0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 0.000 -0.000 0.000 0.000
29 0.000 -0.000 0.000 0.000
30 0.000 -0.000 0.000 0.000
31 0.000 -0.000 0.000 0.000
32 0.000 -0.000 0.000 0.000
33 -0.000 -0.000 0.000 0.000
34 -0.000 -0.000 -0.000 -0.000
35 0.000 -0.000 0.000 0.000
36 0.000 -0.000 -0.000 -0.000
37 0.000 -0.000 0.000 0.000
38 0.000 -0.000 0.000 0.000
39 0.000 -0.000 0.000 0.000
40 0.000 -0.000 0.000 0.000
41 0.000 -0.000 0.000 0.000
42 0.000 -0.000 0.000 0.000
43 -0.000 -0.000 -0.000 -0.000
44 0.000 -0.000 0.000 0.000
45 0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 0.000 -0.000 -0.000 -0.000
49 -0.000 -0.000 0.000 0.000
50 -0.000 -0.000 0.000 0.000
51 0.000 -0.000 0.000 0.000
52 -0.000 -0.000 0.000 0.000
53 -0.000 -0.000 -0.000 -0.000
54 -0.000 -0.000 0.000 -0.000
55 -0.000 -0.000 -0.000 -0.000
56 -0.000 -0.000 0.000 0.000
57 -0.000 -0.000 0.000 0.000
58 -0.000 -0.000 0.000 0.000
59 -0.000 -0.000 0.000 0.000
60 -0.000 -0.000 0.000 0.000
61 -0.000 -0.000 0.000 0.000
62 -0.000 -0.000 0.000 0.000
63 -0.000 -0.000 0.000 0.000
64 -0.000 -0.000 0.000 0.000
65 -0.000 0.000 0.000 -0.000
66 -0.000 -0.000 0.000 -0.000
67 -0.000 0.000 0.000 0.000
68 -0.000 0.000 0.000 0.000
69 0.000 0.000 -0.000 0.000
70 0.000 0.000 0.000 0.000
71 0.000 0.000 -0.000 0.000
72 0.000 0.000 0.000 0.000
73 0.000 0.000 0.000 0.000
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6209.345
User time (sec): 5058.222
System time (sec): 1151.123
Elapsed time (sec): 6221.776
Maximum memory used (kb): 209132.
Average memory used (kb): N/A
Minor page faults: 608804
Major page faults: 10
Voluntary context switches: 3561